ChemScripts

scripts for input and output in computational chemical calculation

setup

source <DIR>/bashrc # replace the text <DIR> to this directory according to your environment

to use

bash

$ atomnum2symb 'Ca'
20
$ smiles2xyz 'CCO'
$

python

from pyg16.fchk import FCHK
fchk = FCHK('test.fchk')
fchk.calcElectronDensity([0, 0, 0])

TODO

• g16log2value
  • eliminate title section
  • geometry
  • theory
• g16log2xyz (wrapper of g16log2value --opt-geometry)
• g16log2csv
• csvsmiles2xyz
• name2smiles
• bohr2ang
• ang2bohr
• glog2prep (extend of mkresp)
• smiles2prep
• bkill-all
• jdel-all