Demo_BasisSet_Format_Conversion.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "e0df9386",
   "metadata": {},
   "source": [
    "# Demo on how to use Basis-Set-Exchange library to interconvert between Basis Set formats of various QC softwares "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b2aa4b15",
   "metadata": {},
   "source": [
    "The following imports the library and returns the list of basis set dictionaries available in the library for pob-tzvp. Unfortunately not all the elements provided on the Crystal website are available in this list."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "1fd42873",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'molssi_bse_schema': {'schema_type': 'complete', 'schema_version': '0.1'}, 'revision_description': \"Data from Bredow's web site\", 'revision_date': '2020-11-05', 'elements': {'1': {'electron_shells': [{'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['34.061341000', '5.1235746000', '1.1646626000'], 'coefficients': [['0.00602519780', '0.04502109400', '0.20189726000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['0.4157455100'], 'coefficients': [['1.00000000000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['0.1795111000'], 'coefficients': [['1.00000000000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [1], 'exponents': ['0.8000000000'], 'coefficients': [['1.00000000000']]}], 'references': [{'reference_description': 'pob-TZVP', 'reference_keys': ['Peintinger2013a']}]}, '3': {'electron_shells': [{'function_type': 'gto', 'region': '', 'angular_momentum': [0], 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['Laun2018a']}]}, '53': {'electron_shells': [{'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['5899.5791533', '898.54238765', '200.37237912', '31.418053840', '15.645987838'], 'coefficients': [['0.000241882693', '0.001547404174', '0.004283668446', '-0.039417936275', '0.960866919920']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['11.815741857', '6.4614458287'], 'coefficients': [['0.759615240910', '0.424955018350']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['1.7933192200'], 'coefficients': [['1.000000000000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['0.2228922900'], 'coefficients': [['1.000000000000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [1], 'exponents': ['197.30030547', '20.061411349', '9.7631460485'], 'coefficients': [['0.000739512269', '0.066168450008', '-0.285546623480']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [1], 'exponents': ['12.984316904', '3.6199503008', '2.0232273090', '1.0367490559'], 'coefficients': [['-0.049096186164', '0.389144324820', '0.656108172620', '0.318035516470']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [1], 'exponents': ['0.4757919900'], 'coefficients': [['1.000000000000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [1], 'exponents': ['0.1500000000'], 'coefficients': [['1.000000000000']]}, {'function_type': 'gto_spherical', 'region': '', 'angular_momentum': [2], 'exponents': ['119.12671745', '33.404240134', '17.805918203', '4.8990510353', '2.4516753106', '1.1820693432'], 'coefficients': [['0.000825960396', '0.006837767577', '-0.010308158997', '0.226704576580', '0.441801139370', '0.367754722250']]}, {'function_type': 'gto_spherical', 'region': '', 'angular_momentum': [2], 'exponents': ['2.5367766300'], 'coefficients': [['1.000000000000']]}, {'function_type': 'gto_spherical', 'region': '', 'angular_momentum': [2], 'exponents': ['0.6886907200'], 'coefficients': [['1.000000000000']]}, {'function_type': 'gto_spherical', 'region': '', 'angular_momentum': [2], 'exponents': ['0.2068443800'], 'coefficients': [['1.000000000000']]}], 'ecp_potentials': [{'angular_momentum': [0], 'coefficients': [['49.989649', '281.006556', '61.416739']], 'ecp_type': 'scalar_ecp', 'r_exponents': [0, 0, 0], 'gaussian_exponents': ['40.033376', '17.300576', '8.851720']}, {'angular_momentum': [1], 'coefficients': [['67.416239', '134.807696', '14.566548', '28.968422']], 'ecp_type': 'scalar_ecp', 'r_exponents': [0, 0, 0, 0], 'gaussian_exponents': ['15.720141', '15.208222', '8.294186', '7.753949']}, {'angular_momentum': [2], 'coefficients': [['35.538756', '53.339759', '9.716466', '14.977500']], 'ecp_type': 'scalar_ecp', 'r_exponents': [0, 0, 0, 0], 'gaussian_exponents': ['13.817751', '13.587805', '6.947630', '6.960099']}, {'angular_momentum': [3], 'coefficients': [['-20.176618', '-26.088077', '-0.220434', '-0.221646']], 'ecp_type': 'scalar_ecp', 'r_exponents': [0, 0, 0, 0], 'gaussian_exponents': ['18.522950', '18.251035', '7.557901', '7.597404']}], 'ecp_electrons': 28, 'references': [{'reference_description': 'pob-TZVP', 'reference_keys': ['Laun2018a']}]}}, 'version': '1', 'function_types': ['gto', 'gto_spherical', 'scalar_ecp'], 'names': ['pob-TZVP'], 'tags': [], 'family': 'pob', 'description': 'pob-TZVP', 'role': 'orbital', 'auxiliaries': {}, 'name': 'pob-TZVP'}\n"
     ]
    }
   ],
   "source": [
    "import basis_set_exchange as bse\n",
    "print(bse.api.get_basis('pob-tzvp'))"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "702e75bf",
   "metadata": {},
   "source": [
    "The following returns the Basis set dictionary in BSE format for Carbon pob-TZVP-rev2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "dcf2878a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'molssi_bse_schema': {'schema_type': 'complete', 'schema_version': '0.1'},\n",
       " 'revision_description': \"Data from Bredow's web site\",\n",
       " 'revision_date': '2020-11-04',\n",
       " 'elements': {'6': {'electron_shells': [{'function_type': 'gto',\n",
       "     'region': '',\n",
       "     'angular_momentum': [0],\n",
       "     'exponents': ['13575.349682',\n",
       "      '2035.2333680',\n",
       "      '463.22562359',\n",
       "      '131.20019598',\n",
       "      '42.853015891',\n",
       "      '15.584185766'],\n",
       "     'coefficients': [['0.00022245814352',\n",
       "       '0.00172327382520',\n",
       "       '0.00892557153140',\n",
       "       '0.03572798450200',\n",
       "       '0.11076259931000',\n",
       "       '0.24295627626000']]},\n",
       "    {'function_type': 'gto',\n",
       "     'region': '',\n",
       "     'angular_momentum': [0],\n",
       "     'exponents': ['6.2067138508', '2.5764896527'],\n",
       "     'coefficients': [['0.41440263448000', '0.23744968655000']]},\n",
       "    {'function_type': 'gto',\n",
       "     'region': '',\n",
       "     'angular_momentum': [0],\n",
       "     'exponents': ['0.4941102000'],\n",
       "     'coefficients': [['1.00000000000000']]},\n",
       "    {'function_type': 'gto',\n",
       "     'region': '',\n",
       "     'angular_momentum': [0],\n",
       "     'exponents': ['0.1644071000'],\n",
       "     'coefficients': [['1.00000000000000']]},\n",
       "    {'function_type': 'gto',\n",
       "     'region': '',\n",
       "     'angular_momentum': [1],\n",
       "     'exponents': ['34.697232244',\n",
       "      '7.9582622826',\n",
       "      '2.3780826883',\n",
       "      '0.8143320818'],\n",
       "     'coefficients': [['0.00533336578050',\n",
       "       '0.03586410909200',\n",
       "       '0.14215873329000',\n",
       "       '0.34270471845000']]},\n",
       "    {'function_type': 'gto',\n",
       "     'region': '',\n",
       "     'angular_momentum': [1],\n",
       "     'exponents': ['0.5662417100'],\n",
       "     'coefficients': [['1.00000000000000']]},\n",
       "    {'function_type': 'gto',\n",
       "     'region': '',\n",
       "     'angular_momentum': [1],\n",
       "     'exponents': ['0.1973545000'],\n",
       "     'coefficients': [['1.00000000000000']]},\n",
       "    {'function_type': 'gto_spherical',\n",
       "     'region': '',\n",
       "     'angular_momentum': [2],\n",
       "     'exponents': ['0.5791584200'],\n",
       "     'coefficients': [['1.00000000000000']]}],\n",
       "   'references': [{'reference_description': 'pob-TZVP-rev2',\n",
       "     'reference_keys': ['Oliveira2019b']}]}},\n",
       " 'version': '1',\n",
       " 'function_types': ['gto', 'gto_spherical'],\n",
       " 'names': ['pob-TZVP-rev2'],\n",
       " 'tags': [],\n",
       " 'family': 'pob',\n",
       " 'description': 'pob-TZVP-rev2',\n",
       " 'role': 'orbital',\n",
       " 'auxiliaries': {},\n",
       " 'name': 'pob-TZVP-rev2'}"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bse.api.get_basis('pob-tzvp-rev2', elements='C')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "72aba29d",
   "metadata": {},
   "source": [
    "The following returns the Basis set formatted string in Turbomole format for Carbon pob-TZVP-rev2 from the library. Note: Not all elements from Crystal website are available this way."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "0e3a0fa4",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "#----------------------------------------------------------------------\n",
      "# Basis Set Exchange\n",
      "# Version 0+unknown\n",
      "# https://www.basissetexchange.org\n",
      "#----------------------------------------------------------------------\n",
      "#   Basis set: pob-TZVP-rev2\n",
      "# Description: pob-TZVP-rev2\n",
      "#        Role: orbital\n",
      "#     Version: 1  (Data from Bredow's web site)\n",
      "#----------------------------------------------------------------------\n",
      "\n",
      "\n",
      "$basis\n",
      "*\n",
      "c pob-TZVP-rev2\n",
      "*\n",
      "    6   s\n",
      "  13575.349682               0.00022245814352\n",
      "   2035.2333680              0.00172327382520\n",
      "    463.22562359             0.00892557153140\n",
      "    131.20019598             0.03572798450200\n",
      "     42.853015891            0.11076259931000\n",
      "     15.584185766            0.24295627626000\n",
      "    2   s\n",
      "      6.2067138508           0.41440263448000\n",
      "      2.5764896527           0.23744968655000\n",
      "    1   s\n",
      "      0.4941102000           1.00000000000000\n",
      "    1   s\n",
      "      0.1644071000           1.00000000000000\n",
      "    4   p\n",
      "     34.697232244            0.00533336578050\n",
      "      7.9582622826           0.03586410909200\n",
      "      2.3780826883           0.14215873329000\n",
      "      0.8143320818           0.34270471845000\n",
      "    1   p\n",
      "      0.5662417100           1.00000000000000\n",
      "    1   p\n",
      "      0.1973545000           1.00000000000000\n",
      "    1   d\n",
      "      0.5791584200           1.00000000000000\n",
      "*\n",
      "$end\n",
      "\n"
     ]
    }
   ],
   "source": [
    "turbomole_pob_tzvp_rev2 = bse.api.get_basis(name='pob-tzvp-rev2', elements='C', fmt='turbomole')\n",
    "print(turbomole_pob_tzvp_rev2)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "29e028e6",
   "metadata": {},
   "source": [
    "The following is same as above, but without the header of BSSE"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "ef80075a",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "$basis\n",
      "*\n",
      "c pob-TZVP\n",
      "*\n",
      "    6   s\n",
      "  13575.349682               0.00022245814352\n",
      "   2035.2333680              0.00172327382520\n",
      "    463.22562359             0.00892557153140\n",
      "    131.20019598             0.03572798450200\n",
      "     42.853015891            0.11076259931000\n",
      "     15.584185766            0.24295627626000\n",
      "    2   s\n",
      "      6.2067138508           0.41440263448000\n",
      "      2.5764896527           0.23744968655000\n",
      "    1   s\n",
      "      0.4941102000           1.00000000000000\n",
      "    1   s\n",
      "      0.1644071000           1.00000000000000\n",
      "    4   p\n",
      "     34.697232244            0.00533336578050\n",
      "      7.9582622826           0.03586410909200\n",
      "      2.3780826883           0.14215873329000\n",
      "      0.8143320818           0.34270471845000\n",
      "    1   p\n",
      "      0.5662417100           1.00000000000000\n",
      "    1   p\n",
      "      0.2673545000           1.00000000000000\n",
      "    1   d\n",
      "      0.8791584200           1.00000000000000\n",
      "*\n",
      "$end\n",
      "\n"
     ]
    }
   ],
   "source": [
    "turbomole_pob_tzvp_rev2 = bse.api.get_basis(name='pob-tzvp', elements='C', fmt='turbomole',header=False)\n",
    "print(turbomole_pob_tzvp_rev2)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5cecf509",
   "metadata": {},
   "source": [
    "The following is same as above, but this time we get the output in crystal format"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "53768c51",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "6 8\n",
      "0 0 6 0 1.0\n",
      "  13575.349682               0.00022245814352\n",
      "   2035.2333680              0.00172327382520\n",
      "    463.22562359             0.00892557153140\n",
      "    131.20019598             0.03572798450200\n",
      "     42.853015891            0.11076259931000\n",
      "     15.584185766            0.24295627626000\n",
      "0 0 2 0 1.0\n",
      "      6.2067138508           0.41440263448000\n",
      "      2.5764896527           0.23744968655000\n",
      "0 0 1 0 1.0\n",
      "      0.4941102000           1.00000000000000\n",
      "0 0 1 0 1.0\n",
      "      0.1644071000           1.00000000000000\n",
      "0 2 4 0 1.0\n",
      "     34.697232244            0.00533336578050\n",
      "      7.9582622826           0.03586410909200\n",
      "      2.3780826883           0.14215873329000\n",
      "      0.8143320818           0.34270471845000\n",
      "0 2 1 0 1.0\n",
      "      0.5662417100           1.00000000000000\n",
      "0 2 1 0 1.0\n",
      "      0.2673545000           1.00000000000000\n",
      "0 3 1 0 1.0\n",
      "      0.8791584200           1.00000000000000\n",
      "99 0\n",
      "\n"
     ]
    }
   ],
   "source": [
    "crystal_pob_tzvp_rev2 = bse.api.get_basis(name='pob-tzvp', elements='C', fmt='crystal',header=False)\n",
    "print(crystal_pob_tzvp_rev2)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c9d1f81d",
   "metadata": {},
   "source": [
    "## Conversion\n",
    "While, the above functions seem to work well, they are not what we really want. Because they require the basis set to have already been added to the library. But what if some basis sets are not already in the library, or someone doesn't know the name or just a have a basis set file. In that case we should provide a way to convert the provided string to a given format.\n",
    "\n"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "ae5151d6",
   "metadata": {},
   "source": [
    "### Example 1:\n",
    "The following is a multiline string of Carbon pob-TZVP basis set in the Crystal format."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "c9ac08b9",
   "metadata": {},
   "outputs": [],
   "source": [
    "C_pob_TZVP = '''\n",
    "6 8\n",
    "0 0 6 2.0 1.0\n",
    "  13575.349682      0.00022245814352\n",
    "  2035.2333680      0.00172327382520\n",
    "  463.22562359      0.00892557153140\n",
    "  131.20019598      0.03572798450200\n",
    "  42.853015891      0.11076259931000\n",
    "  15.584185766      0.24295627626000\n",
    "0 0 2 2.0 1.0\n",
    "  6.2067138508      0.41440263448000\n",
    "  2.5764896527      0.23744968655000\n",
    "0 0 1 0.0 1.0\n",
    "  0.4941102000      1.00000000000000\n",
    "0 0 1 0.0 1.0\n",
    "  0.1644071000      1.00000000000000\n",
    "0 2 4 2.0 1.0\n",
    "  34.697232244      0.00533336578050\n",
    "  7.9582622826      0.03586410909200\n",
    "  2.3780826883      0.14215873329000\n",
    "  0.8143320818      0.34270471845000\n",
    "0 2 1 0.0 1.0\n",
    "  0.5662417100      1.00000000000000\n",
    "0 2 1 0.0 1.0\n",
    "  0.1973545000      1.00000000000000\n",
    "0 3 1 0.0 1.0\n",
    "  0.5791584200      1.00000000000000\n",
    "'''"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "1c7293b4",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "6 8\r\n",
      "0 0 6 2.0 1.0\r\n",
      "  13575.349682      0.00022245814352\r\n",
      "  2035.2333680      0.00172327382520\r\n",
      "  463.22562359      0.00892557153140\r\n",
      "  131.20019598      0.03572798450200\r\n",
      "  42.853015891      0.11076259931000\r\n",
      "  15.584185766      0.24295627626000\r\n",
      "0 0 2 2.0 1.0\r\n",
      "  6.2067138508      0.41440263448000\r\n",
      "  2.5764896527      0.23744968655000\r\n",
      "0 0 1 0.0 1.0\r\n",
      "  0.4941102000      1.00000000000000\r\n",
      "0 0 1 0.0 1.0\r\n",
      "  0.1644071000      1.00000000000000\r\n",
      "0 2 4 2.0 1.0\r\n",
      "  34.697232244      0.00533336578050\r\n",
      "  7.9582622826      0.03586410909200\r\n",
      "  2.3780826883      0.14215873329000\r\n",
      "  0.8143320818      0.34270471845000\r\n",
      "0 2 1 0.0 1.0\r\n",
      "  0.5662417100      1.00000000000000\r\n",
      "0 2 1 0.0 1.0\r\n",
      "  0.1973545000      1.00000000000000\r\n",
      "0 3 1 0.0 1.0\r\n",
      "  0.5791584200      1.00000000000000\n",
      "{'6': {'electron_shells': [{'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['13575.349682', '2035.2333680', '463.22562359', '131.20019598', '42.853015891', '15.584185766'], 'coefficients': [['0.00022245814352', '0.00172327382520', '0.00892557153140', '0.03572798450200', '0.11076259931000', '0.24295627626000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['6.2067138508', '2.5764896527'], 'coefficients': [['0.41440263448000', '0.23744968655000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['0.4941102000'], 'coefficients': [['1.00000000000000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['0.1644071000'], 'coefficients': [['1.00000000000000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [1], 'exponents': ['34.697232244', '7.9582622826', '2.3780826883', '0.8143320818'], 'coefficients': [['0.00533336578050', '0.03586410909200', '0.14215873329000', '0.34270471845000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [1], 'exponents': ['0.5662417100'], 'coefficients': [['1.00000000000000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [1], 'exponents': ['0.1973545000'], 'coefficients': [['1.00000000000000']]}, {'function_type': 'gto_spherical', 'region': '', 'angular_momentum': [2], 'exponents': ['0.5791584200'], 'coefficients': [['1.00000000000000']]}]}}\n"
     ]
    }
   ],
   "source": [
    "## Remove any empty lines from the user enter basis set strings\n",
    "import os\n",
    "C_pob_TZVP = os.linesep.join([s for s in C_pob_TZVP.splitlines() if s])\n",
    "# Basis set formatted string without empty lines\n",
    "print(C_pob_TZVP)\n",
    "\n",
    "# Parse the processed list of basis set lines (use .splitlines)\n",
    "basis_read_from_crystal_format = bse.readers.crystal.read_crystal(C_pob_TZVP.splitlines())\n",
    "print(basis_read_from_crystal_format)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "8bd4682b",
   "metadata": {},
   "source": [
    "In the above we get a basis set dictionary in the BSE format, however, this is not enough to convert to any other format as you will see below."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "687f5048",
   "metadata": {},
   "outputs": [
    {
     "ename": "KeyError",
     "evalue": "'elements'",
     "output_type": "error",
     "traceback": [
      "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[1;31mKeyError\u001b[0m                                  Traceback (most recent call last)",
      "\u001b[1;32m~\\AppData\\Local\\Temp/ipykernel_28988/2689865361.py\u001b[0m in \u001b[0;36m<module>\u001b[1;34m\u001b[0m\n\u001b[1;32m----> 1\u001b[1;33m \u001b[0mbasis_turbomole\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mbse\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mwriters\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mturbomole\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mwrite_turbomole\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mbasis_read_from_crystal_format\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m      2\u001b[0m \u001b[0mprint\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mbasis_turbomole\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\Documents\\POB_to_Turbomole\\basis_set_exchange\\writers\\turbomole.py\u001b[0m in \u001b[0;36mwrite_turbomole\u001b[1;34m(basis)\u001b[0m\n\u001b[0;32m     25\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m     26\u001b[0m     \u001b[1;31m# TM basis sets are completely uncontracted\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m---> 27\u001b[1;33m     \u001b[0mbasis\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mmanip\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0muncontract_general\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mbasis\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;32mTrue\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m     28\u001b[0m     \u001b[0mbasis\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mmanip\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0muncontract_spdf\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mbasis\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;36m0\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;32mFalse\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m     29\u001b[0m     \u001b[0mbasis\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0msort\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0msort_basis\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mbasis\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;32mFalse\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32m~\\Documents\\POB_to_Turbomole\\basis_set_exchange\\manip.py\u001b[0m in \u001b[0;36muncontract_general\u001b[1;34m(basis, use_copy)\u001b[0m\n\u001b[0;32m    225\u001b[0m         \u001b[0mbasis\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mcopy\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mdeepcopy\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mbasis\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    226\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 227\u001b[1;33m     \u001b[1;32mfor\u001b[0m \u001b[0mk\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mel\u001b[0m \u001b[1;32min\u001b[0m \u001b[0mbasis\u001b[0m\u001b[1;33m[\u001b[0m\u001b[1;34m'elements'\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mitems\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    228\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    229\u001b[0m         \u001b[1;32mif\u001b[0m \u001b[1;34m'electron_shells'\u001b[0m \u001b[1;32mnot\u001b[0m \u001b[1;32min\u001b[0m \u001b[0mel\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;31mKeyError\u001b[0m: 'elements'"
     ]
    }
   ],
   "source": [
    "basis_turbomole = bse.writers.turbomole.write_turbomole(basis_read_from_crystal_format)\n",
    "print(basis_turbomole)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "fbc5580e",
   "metadata": {},
   "source": [
    "We see that the previous code didn't work because the basis set dictionary was not exactly as expected byt the code.\n",
    "\n",
    "Similarly, the following won't work either."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "47217d80",
   "metadata": {},
   "outputs": [
    {
     "ename": "KeyError",
     "evalue": "'function_types'",
     "output_type": "error",
     "traceback": [
      "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[1;31mKeyError\u001b[0m                                  Traceback (most recent call last)",
      "\u001b[1;32m~\\AppData\\Local\\Temp/ipykernel_28988/46350113.py\u001b[0m in \u001b[0;36m<module>\u001b[1;34m\u001b[0m\n\u001b[1;32m----> 1\u001b[1;33m \u001b[0mbasis_turbomole\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mbse\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mwriters\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mwrite\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mwrite_formatted_basis_str\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mbasis_read_from_crystal_format\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mfmt\u001b[0m\u001b[1;33m=\u001b[0m\u001b[1;34m'turbomole'\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m",
      "\u001b[1;32m~\\Documents\\POB_to_Turbomole\\basis_set_exchange\\writers\\write.py\u001b[0m in \u001b[0;36mwrite_formatted_basis_str\u001b[1;34m(basis_dict, fmt, header)\u001b[0m\n\u001b[0;32m    212\u001b[0m     \u001b[1;31m# Determine if the writer supports all the types in the basis_dict\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    213\u001b[0m     \u001b[1;32mif\u001b[0m \u001b[0mwriter\u001b[0m\u001b[1;33m[\u001b[0m\u001b[1;34m'valid'\u001b[0m\u001b[1;33m]\u001b[0m \u001b[1;32mis\u001b[0m \u001b[1;32mnot\u001b[0m \u001b[1;32mNone\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 214\u001b[1;33m         \u001b[0mftypes\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mset\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mbasis_dict\u001b[0m\u001b[1;33m[\u001b[0m\u001b[1;34m'function_types'\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    215\u001b[0m         \u001b[1;32mif\u001b[0m \u001b[1;32mnot\u001b[0m \u001b[0mftypes\u001b[0m \u001b[1;33m<=\u001b[0m \u001b[0mwriter\u001b[0m\u001b[1;33m[\u001b[0m\u001b[1;34m'valid'\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    216\u001b[0m             \u001b[1;32mraise\u001b[0m \u001b[0mRuntimeError\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;34m'Converter {} does not support all function types: {}'\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mformat\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mfmt\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mftypes\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;31mKeyError\u001b[0m: 'function_types'"
     ]
    }
   ],
   "source": [
    "basis_turbomole = bse.writers.write.write_formatted_basis_str(basis_read_from_crystal_format, fmt='turbomole')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "ae3777c7",
   "metadata": {},
   "source": [
    "In order to make it work, we should read the formatted string of basis set, without empty lines, in the following manner instead.\n",
    "\n",
    "This will return the correct dictionary in the BSE format."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "a398b0b0",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'molssi_bse_schema': {'schema_type': 'minimal', 'schema_version': '0.1'}, 'elements': {'6': {'electron_shells': [{'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['13575.349682', '2035.2333680', '463.22562359', '131.20019598', '42.853015891', '15.584185766'], 'coefficients': [['0.00022245814352', '0.00172327382520', '0.00892557153140', '0.03572798450200', '0.11076259931000', '0.24295627626000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['6.2067138508', '2.5764896527'], 'coefficients': [['0.41440263448000', '0.23744968655000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['0.4941102000'], 'coefficients': [['1.00000000000000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['0.1644071000'], 'coefficients': [['1.00000000000000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [1], 'exponents': ['34.697232244', '7.9582622826', '2.3780826883', '0.8143320818'], 'coefficients': [['0.00533336578050', '0.03586410909200', '0.14215873329000', '0.34270471845000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [1], 'exponents': ['0.5662417100'], 'coefficients': [['1.00000000000000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [1], 'exponents': ['0.1973545000'], 'coefficients': [['1.00000000000000']]}, {'function_type': 'gto_spherical', 'region': '', 'angular_momentum': [2], 'exponents': ['0.5791584200'], 'coefficients': [['1.00000000000000']]}]}}, 'function_types': ['gto', 'gto_spherical'], 'name': 'unknown_basis', 'description': 'no_description'}\n"
     ]
    }
   ],
   "source": [
    "# print(C_pob_TZVP)\n",
    "basis_read_from_crystal_format = bse.readers.read.read_formatted_basis_str(C_pob_TZVP, basis_fmt='crystal')\n",
    "print(basis_read_from_crystal_format)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "a7567678",
   "metadata": {},
   "source": [
    "Finally, the following is the correct way to convert to the turbomole format"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "f36cdc67",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "$basis\n",
      "*\n",
      "c unknown_basis\n",
      "*\n",
      "    6   s\n",
      "  13575.349682               0.00022245814352\n",
      "   2035.2333680              0.00172327382520\n",
      "    463.22562359             0.00892557153140\n",
      "    131.20019598             0.03572798450200\n",
      "     42.853015891            0.11076259931000\n",
      "     15.584185766            0.24295627626000\n",
      "    2   s\n",
      "      6.2067138508           0.41440263448000\n",
      "      2.5764896527           0.23744968655000\n",
      "    1   s\n",
      "      0.4941102000           1.00000000000000\n",
      "    1   s\n",
      "      0.1644071000           1.00000000000000\n",
      "    4   p\n",
      "     34.697232244            0.00533336578050\n",
      "      7.9582622826           0.03586410909200\n",
      "      2.3780826883           0.14215873329000\n",
      "      0.8143320818           0.34270471845000\n",
      "    1   p\n",
      "      0.5662417100           1.00000000000000\n",
      "    1   p\n",
      "      0.1973545000           1.00000000000000\n",
      "    1   d\n",
      "      0.5791584200           1.00000000000000\n",
      "*\n",
      "$end\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_turbomole = bse.writers.write.write_formatted_basis_str(basis_read_from_crystal_format, fmt='turbomole')\n",
    "print(basis_turbomole)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "f8b0a197",
   "metadata": {},
   "source": [
    "The following is the list of writer formats available"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "a8486c19",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'nwchem': 'NWChem',\n",
       " 'gaussian94': 'Gaussian',\n",
       " 'gaussian94lib': 'Gaussian, system library',\n",
       " 'psi4': 'Psi4',\n",
       " 'molcas': 'Molcas',\n",
       " 'qchem': 'Q-Chem',\n",
       " 'orca': 'ORCA',\n",
       " 'dalton': 'Dalton',\n",
       " 'qcschema': 'QCSchema',\n",
       " 'cp2k': 'CP2K',\n",
       " 'pqs': 'PQS',\n",
       " 'demon2k': 'deMon2K',\n",
       " 'gamess_us': 'GAMESS US',\n",
       " 'turbomole': 'Turbomole',\n",
       " 'gamess_uk': 'GAMESS UK',\n",
       " 'molpro': 'Molpro',\n",
       " 'cfour': 'CFOUR',\n",
       " 'acesii': 'ACES II',\n",
       " 'xtron': 'xTron',\n",
       " 'bsedebug': 'BSE Debug',\n",
       " 'json': 'JSON',\n",
       " 'bdf': 'BDF',\n",
       " 'ricdwrap': 'Wrapper for generating acCD auxiliary basis sets with OpenMolcas',\n",
       " 'crystal': 'Crystal'}"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bse.writers.get_writer_formats()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "292dd8ab",
   "metadata": {},
   "source": [
    "The following is the list of reader formats available"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "545c364a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'turbomole': 'Turbomole',\n",
       " 'gaussian94': 'Gaussian94',\n",
       " 'nwchem': 'NWChem',\n",
       " 'dalton': 'Dalton',\n",
       " 'molcas': 'MolCAS',\n",
       " 'cfour': 'CFOUR',\n",
       " 'genbas': 'Genbas',\n",
       " 'gbasis': 'GBasis',\n",
       " 'demon2k': 'deMon2k',\n",
       " 'ricdlib': 'MolCAS RICDlib',\n",
       " 'crystal': 'Crystal'}"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bse.readers.get_reader_formats()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "6d058d21",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'.tm'"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bse.writers.get_format_extension('turbomole')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "775f00f7",
   "metadata": {},
   "source": [
    "### Example 2"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b6ca9c95",
   "metadata": {},
   "source": [
    "Let us try to take a string of basis set in Turbomole format and convert it to Crystal now"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "id": "9fc1f5af",
   "metadata": {},
   "outputs": [],
   "source": [
    "basis_turbomole_str = '''\n",
    "$basis\n",
    "*\n",
    "c unknown_basis\n",
    "*\n",
    "    6   s\n",
    "  13575.349682               0.00022245814352\n",
    "   2035.2333680              0.00172327382520\n",
    "    463.22562359             0.00892557153140\n",
    "    131.20019598             0.03572798450200\n",
    "     42.853015891            0.11076259931000\n",
    "     15.584185766            0.24295627626000\n",
    "    2   s\n",
    "      6.2067138508           0.41440263448000\n",
    "      2.5764896527           0.23744968655000\n",
    "    1   s\n",
    "      0.4941102000           1.00000000000000\n",
    "    1   s\n",
    "      0.1644071000           1.00000000000000\n",
    "    4   p\n",
    "     34.697232244            0.00533336578050\n",
    "      7.9582622826           0.03586410909200\n",
    "      2.3780826883           0.14215873329000\n",
    "      0.8143320818           0.34270471845000\n",
    "    1   p\n",
    "      0.5662417100           1.00000000000000\n",
    "    1   p\n",
    "      0.1973545000           1.00000000000000\n",
    "    1   d\n",
    "      0.5791584200           1.00000000000000\n",
    "*\n",
    "$end\n",
    "'''"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "fe83e4f3",
   "metadata": {},
   "source": [
    " Get the BSE dict"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "id": "3284d9e9",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'molssi_bse_schema': {'schema_type': 'minimal', 'schema_version': '0.1'}, 'elements': {'6': {'electron_shells': [{'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['13575.349682', '2035.2333680', '463.22562359', '131.20019598', '42.853015891', '15.584185766'], 'coefficients': [['0.00022245814352', '0.00172327382520', '0.00892557153140', '0.03572798450200', '0.11076259931000', '0.24295627626000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['6.2067138508', '2.5764896527'], 'coefficients': [['0.41440263448000', '0.23744968655000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['0.4941102000'], 'coefficients': [['1.00000000000000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [0], 'exponents': ['0.1644071000'], 'coefficients': [['1.00000000000000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [1], 'exponents': ['34.697232244', '7.9582622826', '2.3780826883', '0.8143320818'], 'coefficients': [['0.00533336578050', '0.03586410909200', '0.14215873329000', '0.34270471845000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [1], 'exponents': ['0.5662417100'], 'coefficients': [['1.00000000000000']]}, {'function_type': 'gto', 'region': '', 'angular_momentum': [1], 'exponents': ['0.1973545000'], 'coefficients': [['1.00000000000000']]}, {'function_type': 'gto_spherical', 'region': '', 'angular_momentum': [2], 'exponents': ['0.5791584200'], 'coefficients': [['1.00000000000000']]}]}}, 'function_types': ['gto', 'gto_spherical'], 'name': 'unknown_basis', 'description': 'no_description'}\n"
     ]
    }
   ],
   "source": [
    "# remove empty lines\n",
    "basis_turbomole_str = os.linesep.join([s for s in basis_turbomole_str.splitlines() if s])\n",
    "\n",
    "basis_read_from_turbomole_format = bse.readers.read.read_formatted_basis_str(basis_turbomole_str, 'turbomole')\n",
    "print(basis_read_from_turbomole_format)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "4ddd03f6",
   "metadata": {},
   "source": [
    "Convert to crystal"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "id": "1c659ea7",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "6 8\n",
      "0 0 6 0 1.0\n",
      "  13575.349682               0.00022245814352\n",
      "   2035.2333680              0.00172327382520\n",
      "    463.22562359             0.00892557153140\n",
      "    131.20019598             0.03572798450200\n",
      "     42.853015891            0.11076259931000\n",
      "     15.584185766            0.24295627626000\n",
      "0 0 2 0 1.0\n",
      "      6.2067138508           0.41440263448000\n",
      "      2.5764896527           0.23744968655000\n",
      "0 0 1 0 1.0\n",
      "      0.4941102000           1.00000000000000\n",
      "0 0 1 0 1.0\n",
      "      0.1644071000           1.00000000000000\n",
      "0 2 4 0 1.0\n",
      "     34.697232244            0.00533336578050\n",
      "      7.9582622826           0.03586410909200\n",
      "      2.3780826883           0.14215873329000\n",
      "      0.8143320818           0.34270471845000\n",
      "0 2 1 0 1.0\n",
      "      0.5662417100           1.00000000000000\n",
      "0 2 1 0 1.0\n",
      "      0.1973545000           1.00000000000000\n",
      "0 3 1 0 1.0\n",
      "      0.5791584200           1.00000000000000\n",
      "99 0\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_crystal_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='crystal')\n",
    "print(basis_crystal_str)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "29b2556e",
   "metadata": {},
   "source": [
    "Now try converting to all available formats"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "id": "b99073c4",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "PSI4\n",
      "spherical\n",
      "\n",
      "****\n",
      "C     0\n",
      "S    6   1.00\n",
      "  13575.349682               0.00022245814352\n",
      "   2035.2333680              0.00172327382520\n",
      "    463.22562359             0.00892557153140\n",
      "    131.20019598             0.03572798450200\n",
      "     42.853015891            0.11076259931000\n",
      "     15.584185766            0.24295627626000\n",
      "S    2   1.00\n",
      "      6.2067138508           0.41440263448000\n",
      "      2.5764896527           0.23744968655000\n",
      "S    1   1.00\n",
      "      0.4941102000           1.00000000000000\n",
      "S    1   1.00\n",
      "      0.1644071000           1.00000000000000\n",
      "P    4   1.00\n",
      "     34.697232244            0.00533336578050\n",
      "      7.9582622826           0.03586410909200\n",
      "      2.3780826883           0.14215873329000\n",
      "      0.8143320818           0.34270471845000\n",
      "P    1   1.00\n",
      "      0.5662417100           1.00000000000000\n",
      "P    1   1.00\n",
      "      0.1973545000           1.00000000000000\n",
      "D    1   1.00\n",
      "      0.5791584200           1.00000000000000\n",
      "****\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_psi4_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='psi4')\n",
    "print('PSI4')\n",
    "print(basis_psi4_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "id": "e06b0f9e",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "ORCA\n",
      "$DATA\n",
      "\n",
      "CARBON\n",
      "S   6\n",
      "1     13575.349682               0.00022245814352\n",
      "2      2035.2333680              0.00172327382520\n",
      "3       463.22562359             0.00892557153140\n",
      "4       131.20019598             0.03572798450200\n",
      "5        42.853015891            0.11076259931000\n",
      "6        15.584185766            0.24295627626000\n",
      "S   2\n",
      "1         6.2067138508           0.41440263448000\n",
      "2         2.5764896527           0.23744968655000\n",
      "S   1\n",
      "1         0.4941102000           1.00000000000000\n",
      "S   1\n",
      "1         0.1644071000           1.00000000000000\n",
      "P   4\n",
      "1        34.697232244            0.00533336578050\n",
      "2         7.9582622826           0.03586410909200\n",
      "3         2.3780826883           0.14215873329000\n",
      "4         0.8143320818           0.34270471845000\n",
      "P   1\n",
      "1         0.5662417100           1.00000000000000\n",
      "P   1\n",
      "1         0.1973545000           1.00000000000000\n",
      "D   1\n",
      "1         0.5791584200           1.00000000000000\n",
      "\n",
      "$END\n"
     ]
    }
   ],
   "source": [
    "basis_orca_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='orca')\n",
    "print('ORCA')\n",
    "print(basis_orca_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "id": "4d4c0000",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "NWChem\n",
      "BASIS \"ao basis\" SPHERICAL PRINT\n",
      "#BASIS SET: (10s,6p,1d) -> [4s,3p,1d]\n",
      "C    S\n",
      "  13575.349682               0.00022245814352\n",
      "   2035.2333680              0.00172327382520\n",
      "    463.22562359             0.00892557153140\n",
      "    131.20019598             0.03572798450200\n",
      "     42.853015891            0.11076259931000\n",
      "     15.584185766            0.24295627626000\n",
      "C    S\n",
      "      6.2067138508           0.41440263448000\n",
      "      2.5764896527           0.23744968655000\n",
      "C    S\n",
      "      0.4941102000           1.00000000000000\n",
      "C    S\n",
      "      0.1644071000           1.00000000000000\n",
      "C    P\n",
      "     34.697232244            0.00533336578050\n",
      "      7.9582622826           0.03586410909200\n",
      "      2.3780826883           0.14215873329000\n",
      "      0.8143320818           0.34270471845000\n",
      "C    P\n",
      "      0.5662417100           1.00000000000000\n",
      "C    P\n",
      "      0.1973545000           1.00000000000000\n",
      "C    D\n",
      "      0.5791584200           1.00000000000000\n",
      "END\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_nwchem_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='nwchem')\n",
    "print('NWChem')\n",
    "print(basis_nwchem_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "id": "a0da808b",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Gaussian94\n",
      "C     0\n",
      "S    6   1.00\n",
      "  13575.349682               0.00022245814352\n",
      "   2035.2333680              0.00172327382520\n",
      "    463.22562359             0.00892557153140\n",
      "    131.20019598             0.03572798450200\n",
      "     42.853015891            0.11076259931000\n",
      "     15.584185766            0.24295627626000\n",
      "S    2   1.00\n",
      "      6.2067138508           0.41440263448000\n",
      "      2.5764896527           0.23744968655000\n",
      "S    1   1.00\n",
      "      0.4941102000           1.00000000000000\n",
      "S    1   1.00\n",
      "      0.1644071000           1.00000000000000\n",
      "P    4   1.00\n",
      "     34.697232244            0.00533336578050\n",
      "      7.9582622826           0.03586410909200\n",
      "      2.3780826883           0.14215873329000\n",
      "      0.8143320818           0.34270471845000\n",
      "P    1   1.00\n",
      "      0.5662417100           1.00000000000000\n",
      "P    1   1.00\n",
      "      0.1973545000           1.00000000000000\n",
      "D    1   1.00\n",
      "      0.5791584200           1.00000000000000\n",
      "****\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_g94_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='gaussian94')\n",
    "print('Gaussian94')\n",
    "print(basis_g94_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "id": "7b09811e",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Qchem\n",
      "$rem\n",
      "    BASIS GEN\n",
      "    PURECART 1\n",
      "$end\n",
      "\n",
      "$basis\n",
      "C     0\n",
      "S   6   1.00\n",
      "  13575.349682               0.00022245814352\n",
      "   2035.2333680              0.00172327382520\n",
      "    463.22562359             0.00892557153140\n",
      "    131.20019598             0.03572798450200\n",
      "     42.853015891            0.11076259931000\n",
      "     15.584185766            0.24295627626000\n",
      "S   2   1.00\n",
      "      6.2067138508           0.41440263448000\n",
      "      2.5764896527           0.23744968655000\n",
      "S   1   1.00\n",
      "      0.4941102000           1.00000000000000\n",
      "S   1   1.00\n",
      "      0.1644071000           1.00000000000000\n",
      "P   4   1.00\n",
      "     34.697232244            0.00533336578050\n",
      "      7.9582622826           0.03586410909200\n",
      "      2.3780826883           0.14215873329000\n",
      "      0.8143320818           0.34270471845000\n",
      "P   1   1.00\n",
      "      0.5662417100           1.00000000000000\n",
      "P   1   1.00\n",
      "      0.1973545000           1.00000000000000\n",
      "D   1   1.00\n",
      "      0.5791584200           1.00000000000000\n",
      "****\n",
      "$end\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_qchem_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='qchem')\n",
    "print('Qchem')\n",
    "print(basis_qchem_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "id": "88d56658",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "MOLCAS\n",
      "Basis set\n",
      "* CARBON  (10s,6p,1d) -> [4s,3p,1d]\n",
      " C    / inline\n",
      "      6.00   2\n",
      "* S-type functions\n",
      "    10    4\n",
      "           13575.349682\n",
      "            2035.2333680\n",
      "             463.22562359\n",
      "             131.20019598\n",
      "              42.853015891\n",
      "              15.584185766\n",
      "               6.2067138508\n",
      "               2.5764896527\n",
      "               0.4941102000\n",
      "               0.1644071000\n",
      "      0.00022245814352       0.00000000             0.00000000             0.00000000\n",
      "      0.00172327382520       0.00000000             0.00000000             0.00000000\n",
      "      0.00892557153140       0.00000000             0.00000000             0.00000000\n",
      "      0.03572798450200       0.00000000             0.00000000             0.00000000\n",
      "      0.11076259931000       0.00000000             0.00000000             0.00000000\n",
      "      0.24295627626000       0.00000000             0.00000000             0.00000000\n",
      "      0.00000000             0.41440263448000       0.00000000             0.00000000\n",
      "      0.00000000             0.23744968655000       0.00000000             0.00000000\n",
      "      0.00000000             0.00000000             1.00000000000000       0.00000000\n",
      "      0.00000000             0.00000000             0.00000000             1.00000000000000\n",
      "* P-type functions\n",
      "     6    3\n",
      "              34.697232244\n",
      "               7.9582622826\n",
      "               2.3780826883\n",
      "               0.8143320818\n",
      "               0.5662417100\n",
      "               0.1973545000\n",
      "      0.00533336578050       0.00000000             0.00000000\n",
      "      0.03586410909200       0.00000000             0.00000000\n",
      "      0.14215873329000       0.00000000             0.00000000\n",
      "      0.34270471845000       0.00000000             0.00000000\n",
      "      0.00000000             1.00000000000000       0.00000000\n",
      "      0.00000000             0.00000000             1.00000000000000\n",
      "* D-type functions\n",
      "     1    1\n",
      "               0.5791584200\n",
      "      1.00000000000000\n",
      "End of basis set\n",
      "\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_molcas_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='molcas')\n",
    "print('MOLCAS')\n",
    "print(basis_molcas_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "id": "4633a5b9",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DALTON\n",
      "! Basis = unknown_basis\n",
      "\n",
      "a 6\n",
      "! CARBON       (10s,6p,1d) -> [4s,3p,1d]\n",
      "! s functions\n",
      "H    10    4\n",
      "  13575.349682               0.00022245814352       0.00000000             0.00000000             0.00000000\n",
      "   2035.2333680              0.00172327382520       0.00000000             0.00000000             0.00000000\n",
      "    463.22562359             0.00892557153140       0.00000000             0.00000000             0.00000000\n",
      "    131.20019598             0.03572798450200       0.00000000             0.00000000             0.00000000\n",
      "     42.853015891            0.11076259931000       0.00000000             0.00000000             0.00000000\n",
      "     15.584185766            0.24295627626000       0.00000000             0.00000000             0.00000000\n",
      "      6.2067138508           0.00000000             0.41440263448000       0.00000000             0.00000000\n",
      "      2.5764896527           0.00000000             0.23744968655000       0.00000000             0.00000000\n",
      "      0.4941102000           0.00000000             0.00000000             1.00000000000000       0.00000000\n",
      "      0.1644071000           0.00000000             0.00000000             0.00000000             1.00000000000000\n",
      "! p functions\n",
      "H    6    3\n",
      "     34.697232244            0.00533336578050       0.00000000             0.00000000\n",
      "      7.9582622826           0.03586410909200       0.00000000             0.00000000\n",
      "      2.3780826883           0.14215873329000       0.00000000             0.00000000\n",
      "      0.8143320818           0.34270471845000       0.00000000             0.00000000\n",
      "      0.5662417100           0.00000000             1.00000000000000       0.00000000\n",
      "      0.1973545000           0.00000000             0.00000000             1.00000000000000\n",
      "! d functions\n",
      "H    1    1\n",
      "      0.5791584200           1.00000000000000\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_dalton_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='dalton')\n",
    "print('DALTON')\n",
    "print(basis_dalton_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "id": "9400baad",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "GAMESS-UK\n",
      "\n",
      "# CARBON\n",
      "S   C\n",
      "      0.00022245814352   13575.349682\n",
      "      0.00172327382520    2035.2333680\n",
      "      0.00892557153140     463.22562359\n",
      "      0.03572798450200     131.20019598\n",
      "      0.11076259931000      42.853015891\n",
      "      0.24295627626000      15.584185766\n",
      "S   C\n",
      "      0.41440263448000       6.2067138508\n",
      "      0.23744968655000       2.5764896527\n",
      "S   C\n",
      "      1.00000000000000       0.4941102000\n",
      "S   C\n",
      "      1.00000000000000       0.1644071000\n",
      "P   C\n",
      "      0.00533336578050      34.697232244\n",
      "      0.03586410909200       7.9582622826\n",
      "      0.14215873329000       2.3780826883\n",
      "      0.34270471845000       0.8143320818\n",
      "P   C\n",
      "      1.00000000000000       0.5662417100\n",
      "P   C\n",
      "      1.00000000000000       0.1973545000\n",
      "D   C\n",
      "      1.00000000000000       0.5791584200\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_gamessuk_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='gamess_uk')\n",
    "print('GAMESS-UK')\n",
    "print(basis_gamessuk_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "id": "5ac62428",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "GAMESS_US\n",
      "$DATA\n",
      "\n",
      "CARBON\n",
      "S   6\n",
      "1     13575.349682               0.00022245814352\n",
      "2      2035.2333680              0.00172327382520\n",
      "3       463.22562359             0.00892557153140\n",
      "4       131.20019598             0.03572798450200\n",
      "5        42.853015891            0.11076259931000\n",
      "6        15.584185766            0.24295627626000\n",
      "S   2\n",
      "1         6.2067138508           0.41440263448000\n",
      "2         2.5764896527           0.23744968655000\n",
      "S   1\n",
      "1         0.4941102000           1.00000000000000\n",
      "S   1\n",
      "1         0.1644071000           1.00000000000000\n",
      "P   4\n",
      "1        34.697232244            0.00533336578050\n",
      "2         7.9582622826           0.03586410909200\n",
      "3         2.3780826883           0.14215873329000\n",
      "4         0.8143320818           0.34270471845000\n",
      "P   1\n",
      "1         0.5662417100           1.00000000000000\n",
      "P   1\n",
      "1         0.1973545000           1.00000000000000\n",
      "D   1\n",
      "1         0.5791584200           1.00000000000000\n",
      "\n",
      "$END\n"
     ]
    }
   ],
   "source": [
    "basis_gamessus_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='gamess_us')\n",
    "print('GAMESS_US')\n",
    "print(basis_gamessus_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "id": "606f43a9",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Cfour\n",
      "\n",
      "C:unknown_basis\n",
      "no_description\n",
      "\n",
      "  3\n",
      "    0    1    2\n",
      "    4    3    1\n",
      "   10    6    1\n",
      "\n",
      "13575.349682 2035.2333680 463.22562359 131.20019598 42.853015891 \n",
      "15.584185766 6.2067138508 2.5764896527 0.4941102000 0.1644071000 \n",
      "\n",
      "0.00022245814352 0.00000000 0.00000000 0.00000000 \n",
      "0.00172327382520 0.00000000 0.00000000 0.00000000 \n",
      "0.00892557153140 0.00000000 0.00000000 0.00000000 \n",
      "0.03572798450200 0.00000000 0.00000000 0.00000000 \n",
      "0.11076259931000 0.00000000 0.00000000 0.00000000 \n",
      "0.24295627626000 0.00000000 0.00000000 0.00000000 \n",
      "0.00000000 0.41440263448000 0.00000000 0.00000000 \n",
      "0.00000000 0.23744968655000 0.00000000 0.00000000 \n",
      "0.00000000 0.00000000 1.00000000000000 0.00000000 \n",
      "0.00000000 0.00000000 0.00000000 1.00000000000000 \n",
      "\n",
      "34.697232244 7.9582622826 2.3780826883 0.8143320818 0.5662417100 \n",
      "0.1973545000 \n",
      "\n",
      "0.00533336578050 0.00000000 0.00000000 \n",
      "0.03586410909200 0.00000000 0.00000000 \n",
      "0.14215873329000 0.00000000 0.00000000 \n",
      "0.34270471845000 0.00000000 0.00000000 \n",
      "0.00000000 1.00000000000000 0.00000000 \n",
      "0.00000000 0.00000000 1.00000000000000 \n",
      "\n",
      "0.5791584200 \n",
      "\n",
      "1.00000000000000 \n",
      "\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_c4_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='cfour')\n",
    "print('Cfour')\n",
    "print(basis_c4_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "id": "7344a0fa",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "CP2K\n",
      "# Carbon unknown_basis (10s,6p,1d) -> [4s,3p,1d]\n",
      "C unknown_basis\n",
      "    8\n",
      "1 0 0 6 1\n",
      "  13575.349682               0.00022245814352\n",
      "   2035.2333680              0.00172327382520\n",
      "    463.22562359             0.00892557153140\n",
      "    131.20019598             0.03572798450200\n",
      "     42.853015891            0.11076259931000\n",
      "     15.584185766            0.24295627626000\n",
      "1 0 0 2 1\n",
      "      6.2067138508           0.41440263448000\n",
      "      2.5764896527           0.23744968655000\n",
      "1 0 0 1 1\n",
      "      0.4941102000           1.00000000000000\n",
      "1 0 0 1 1\n",
      "      0.1644071000           1.00000000000000\n",
      "1 1 1 4 1\n",
      "     34.697232244            0.00533336578050\n",
      "      7.9582622826           0.03586410909200\n",
      "      2.3780826883           0.14215873329000\n",
      "      0.8143320818           0.34270471845000\n",
      "1 1 1 1 1\n",
      "      0.5662417100           1.00000000000000\n",
      "1 1 1 1 1\n",
      "      0.1973545000           1.00000000000000\n",
      "1 2 2 1 1\n",
      "      0.5791584200           1.00000000000000\n",
      "\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_cp2k_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='cp2k')\n",
    "print('CP2K')\n",
    "print(basis_cp2k_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "id": "b1c779bd",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Demon2k\n",
      "# This basis set uses spherical components\n",
      "\n",
      "O-CARBON C (unknown_basis)\n",
      "# (10s,6p,1d) -> [4s,3p,1d]\n",
      "    8\n",
      "    1    0    6\n",
      "  13575.349682               0.00022245814352\n",
      "   2035.2333680              0.00172327382520\n",
      "    463.22562359             0.00892557153140\n",
      "    131.20019598             0.03572798450200\n",
      "     42.853015891            0.11076259931000\n",
      "     15.584185766            0.24295627626000\n",
      "    2    0    2\n",
      "      6.2067138508           0.41440263448000\n",
      "      2.5764896527           0.23744968655000\n",
      "    3    0    1\n",
      "      0.4941102000           1.00000000000000\n",
      "    4    0    1\n",
      "      0.1644071000           1.00000000000000\n",
      "    2    1    4\n",
      "     34.697232244            0.00533336578050\n",
      "      7.9582622826           0.03586410909200\n",
      "      2.3780826883           0.14215873329000\n",
      "      0.8143320818           0.34270471845000\n",
      "    3    1    1\n",
      "      0.5662417100           1.00000000000000\n",
      "    4    1    1\n",
      "      0.1973545000           1.00000000000000\n",
      "    3    2    1\n",
      "      0.5791584200           1.00000000000000\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_demon2k_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='demon2k')\n",
    "print('Demon2k')\n",
    "print(basis_demon2k_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "id": "b3feafa6",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "PQS\n",
      "FOR        C\n",
      "S     13575.349682               0.00022245814352       0.00000000             0.00000000             0.00000000\n",
      "       2035.2333680              0.00172327382520       0.00000000             0.00000000             0.00000000\n",
      "        463.22562359             0.00892557153140       0.00000000             0.00000000             0.00000000\n",
      "        131.20019598             0.03572798450200       0.00000000             0.00000000             0.00000000\n",
      "         42.853015891            0.11076259931000       0.00000000             0.00000000             0.00000000\n",
      "         15.584185766            0.24295627626000       0.00000000             0.00000000             0.00000000\n",
      "          6.2067138508           0.00000000             0.41440263448000       0.00000000             0.00000000\n",
      "          2.5764896527           0.00000000             0.23744968655000       0.00000000             0.00000000\n",
      "          0.4941102000           0.00000000             0.00000000             1.00000000000000       0.00000000\n",
      "          0.1644071000           0.00000000             0.00000000             0.00000000             1.00000000000000\n",
      "P        34.697232244            0.00533336578050       0.00000000             0.00000000\n",
      "          7.9582622826           0.03586410909200       0.00000000             0.00000000\n",
      "          2.3780826883           0.14215873329000       0.00000000             0.00000000\n",
      "          0.8143320818           0.34270471845000       0.00000000             0.00000000\n",
      "          0.5662417100           0.00000000             1.00000000000000       0.00000000\n",
      "          0.1973545000           0.00000000             0.00000000             1.00000000000000\n",
      "D         0.5791584200           1.00000000000000\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_pqs_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='pqs')\n",
    "print('PQS')\n",
    "print(basis_pqs_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "id": "6b77f371",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "MOLPRO\n",
      "spherical\n",
      "basis={\n",
      "!\n",
      "! carbon               (10s,6p,1d) -> [4s,3p,1d]\n",
      "s, C , 13575.349682, 2035.2333680, 463.22562359, 131.20019598, 42.853015891, 15.584185766, 6.2067138508, 2.5764896527, 0.4941102000, 0.1644071000\n",
      "c, 1.6, 0.00022245814352, 0.00172327382520, 0.00892557153140, 0.03572798450200, 0.11076259931000, 0.24295627626000\n",
      "c, 7.8, 0.41440263448000, 0.23744968655000\n",
      "c, 9.9, 1.00000000000000\n",
      "c, 10.10, 1.00000000000000\n",
      "p, C , 34.697232244, 7.9582622826, 2.3780826883, 0.8143320818, 0.5662417100, 0.1973545000\n",
      "c, 1.4, 0.00533336578050, 0.03586410909200, 0.14215873329000, 0.34270471845000\n",
      "c, 5.5, 1.00000000000000\n",
      "c, 6.6, 1.00000000000000\n",
      "d, C , 0.5791584200\n",
      "c, 1.1, 1.00000000000000\n",
      "}\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_molpro_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='molpro')\n",
    "print('MOLPRO')\n",
    "print(basis_molpro_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 36,
   "id": "03d5fcad",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "XTRON\n",
      "C     0\n",
      "S    6   1.00\n",
      "  13575.349682               0.00022245814352\n",
      "   2035.2333680              0.00172327382520\n",
      "    463.22562359             0.00892557153140\n",
      "    131.20019598             0.03572798450200\n",
      "     42.853015891            0.11076259931000\n",
      "     15.584185766            0.24295627626000\n",
      "S    2   1.00\n",
      "      6.2067138508           0.41440263448000\n",
      "      2.5764896527           0.23744968655000\n",
      "S    1   1.00\n",
      "      0.4941102000           1.00000000000000\n",
      "S    1   1.00\n",
      "      0.1644071000           1.00000000000000\n",
      "P    4   1.00\n",
      "     34.697232244            0.00533336578050\n",
      "      7.9582622826           0.03586410909200\n",
      "      2.3780826883           0.14215873329000\n",
      "      0.8143320818           0.34270471845000\n",
      "P    1   1.00\n",
      "      0.5662417100           1.00000000000000\n",
      "P    1   1.00\n",
      "      0.1973545000           1.00000000000000\n",
      "D    1   1.00\n",
      "      0.5791584200           1.00000000000000\n",
      "****\n",
      "\n"
     ]
    }
   ],
   "source": [
    "basis_xtron_str = bse.writers.write.write_formatted_basis_str(basis_read_from_turbomole_format, fmt='xtron')\n",
    "print('XTRON')\n",
    "print(basis_xtron_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "3ec59ac3",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "dbbc2fb4",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
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  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
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 },
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