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added Molpro-sourced (via Psi4) (aug-)cc-pVXZ-JKFIT bases
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| ! origin: https://raw.githubusercontent.com/psi4/psi4/master/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs | ||
| ! retrieved on July 10, 2019 | ||
| !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! | ||
| ! | ||
| ! AUG-CC-PV5Z-JKFIT | ||
| ! | ||
| !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! | ||
| ! from MOLPRO weigend_jkfit_aug.libmol files 16 February 2010 | ||
| ! according to note in above libmol files, augmented jkfit basis sets were | ||
| ! generated from CC-PVXZ-JKFIT (see reference thereat) by "adding one | ||
| ! even tempered diffuse function to each primitive set. This was done | ||
| ! by building e1**2/e2 where e1 was the most-diffuse exponent already | ||
| ! present and e2 the next most diffuse one if both existed, or e1/2.5 | ||
| ! if only one exponent existed beforehand. I.e., the jkfiting sets | ||
| ! here are not actually optimized for the indicated basis sets." | ||
| ! for H B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr | ||
| !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! | ||
| ! | ||
| ! merged from cc-pv5z-jkfit.gbs and molpro-diffuse-aug-cc-pv5z-jkfit.gbs at Wed, 02:17 Aug 25, 2010 | ||
| ! | ||
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| **** | ||
| H 0 | ||
| S 1 1.00 | ||
| 0.1179867500 1.0000000000 | ||
| P 1 1.00 | ||
| 0.1996653600 1.0000000000 | ||
| D 1 1.00 | ||
| 0.1008656300 1.0000000000 | ||
| F 1 1.00 | ||
| 0.2257626900 1.0000000000 | ||
| G 1 1.00 | ||
| 0.5037753800 1.0000000000 | ||
| H 1 1.00 | ||
| 1.0401892400 1.0000000000 | ||
| **** | ||
| B 0 | ||
| S 1 1.00 | ||
| 0.0592930100 1.0000000000 | ||
| P 1 1.00 | ||
| 0.0459689300 1.0000000000 | ||
| D 1 1.00 | ||
| 0.0425993000 1.0000000000 | ||
| F 1 1.00 | ||
| 0.0906012400 1.0000000000 | ||
| G 1 1.00 | ||
| 0.1403797600 1.0000000000 | ||
| H 1 1.00 | ||
| 0.2288664200 1.0000000000 | ||
| I 1 1.00 | ||
| 0.3573720000 1.0000000000 | ||
| **** | ||
| C 0 | ||
| S 1 1.00 | ||
| 0.0759692700 1.0000000000 | ||
| P 1 1.00 | ||
| 0.0715729200 1.0000000000 | ||
| D 1 1.00 | ||
| 0.0766446400 1.0000000000 | ||
| F 1 1.00 | ||
| 0.1365706100 1.0000000000 | ||
| G 1 1.00 | ||
| 0.2078830600 1.0000000000 | ||
| H 1 1.00 | ||
| 0.3193619500 1.0000000000 | ||
| I 1 1.00 | ||
| 0.5391920000 1.0000000000 | ||
| **** | ||
| N 0 | ||
| S 1 1.00 | ||
| 0.1179680700 1.0000000000 | ||
| P 1 1.00 | ||
| 0.1052322300 1.0000000000 | ||
| D 1 1.00 | ||
| 0.1068003900 1.0000000000 | ||
| F 1 1.00 | ||
| 0.1919545200 1.0000000000 | ||
| G 1 1.00 | ||
| 0.2860928600 1.0000000000 | ||
| H 1 1.00 | ||
| 0.4307383800 1.0000000000 | ||
| I 1 1.00 | ||
| 0.7564800000 1.0000000000 | ||
| **** | ||
| O 0 | ||
| S 1 1.00 | ||
| 0.1419478600 1.0000000000 | ||
| P 1 1.00 | ||
| 0.1562870900 1.0000000000 | ||
| D 1 1.00 | ||
| 0.1445469300 1.0000000000 | ||
| F 1 1.00 | ||
| 0.2458890300 1.0000000000 | ||
| G 1 1.00 | ||
| 0.3349095700 1.0000000000 | ||
| H 1 1.00 | ||
| 0.5157937300 1.0000000000 | ||
| I 1 1.00 | ||
| 0.9898800000 1.0000000000 | ||
| **** | ||
| F 0 | ||
| S 1 1.00 | ||
| 0.1747100800 1.0000000000 | ||
| P 1 1.00 | ||
| 0.1892364900 1.0000000000 | ||
| D 1 1.00 | ||
| 0.1730826400 1.0000000000 | ||
| F 1 1.00 | ||
| 0.3136694000 1.0000000000 | ||
| G 1 1.00 | ||
| 0.4354903500 1.0000000000 | ||
| H 1 1.00 | ||
| 0.6435002800 1.0000000000 | ||
| I 1 1.00 | ||
| 1.2759600000 1.0000000000 | ||
| **** | ||
| Ne 0 | ||
| S 1 1.00 | ||
| 0.2075000000 1.0000000000 | ||
| P 1 1.00 | ||
| 0.2224000000 1.0000000000 | ||
| D 1 1.00 | ||
| 0.2018000000 1.0000000000 | ||
| F 1 1.00 | ||
| 0.3815000000 1.0000000000 | ||
| G 1 1.00 | ||
| 0.5361000000 1.0000000000 | ||
| H 1 1.00 | ||
| 0.7715000000 1.0000000000 | ||
| I 1 1.00 | ||
| 1.5620000000 1.0000000000 | ||
| **** | ||
| Al 0 | ||
| S 1 1.00 | ||
| 0.0384956500 1.0000000000 | ||
| P 1 1.00 | ||
| 0.0572619300 1.0000000000 | ||
| D 1 1.00 | ||
| 0.0460275800 1.0000000000 | ||
| F 1 1.00 | ||
| 0.0628575400 1.0000000000 | ||
| G 1 1.00 | ||
| 0.0984579400 1.0000000000 | ||
| H 1 1.00 | ||
| 0.1476108800 1.0000000000 | ||
| I 1 1.00 | ||
| 0.1951240000 1.0000000000 | ||
| **** | ||
| Si 0 | ||
| S 1 1.00 | ||
| 0.0604802500 1.0000000000 | ||
| P 1 1.00 | ||
| 0.0830812700 1.0000000000 | ||
| D 1 1.00 | ||
| 0.0699089500 1.0000000000 | ||
| F 1 1.00 | ||
| 0.0899774000 1.0000000000 | ||
| G 1 1.00 | ||
| 0.1298621900 1.0000000000 | ||
| H 1 1.00 | ||
| 0.1879222600 1.0000000000 | ||
| I 1 1.00 | ||
| 0.2567520000 1.0000000000 | ||
| **** | ||
| P 0 | ||
| S 1 1.00 | ||
| 0.0949572600 1.0000000000 | ||
| P 1 1.00 | ||
| 0.1088422900 1.0000000000 | ||
| D 1 1.00 | ||
| 0.0893885900 1.0000000000 | ||
| F 1 1.00 | ||
| 0.1192353500 1.0000000000 | ||
| G 1 1.00 | ||
| 0.1661936800 1.0000000000 | ||
| H 1 1.00 | ||
| 0.2439448500 1.0000000000 | ||
| I 1 1.00 | ||
| 0.3287700000 1.0000000000 | ||
| **** | ||
| S 0 | ||
| S 1 1.00 | ||
| 0.0965775300 1.0000000000 | ||
| P 1 1.00 | ||
| 0.1344410400 1.0000000000 | ||
| D 1 1.00 | ||
| 0.1032617400 1.0000000000 | ||
| F 1 1.00 | ||
| 0.1456743800 1.0000000000 | ||
| G 1 1.00 | ||
| 0.1934967700 1.0000000000 | ||
| H 1 1.00 | ||
| 0.2644941700 1.0000000000 | ||
| I 1 1.00 | ||
| 0.3854020000 1.0000000000 | ||
| **** | ||
| Cl 0 | ||
| S 1 1.00 | ||
| 0.1027225700 1.0000000000 | ||
| P 1 1.00 | ||
| 0.1551650600 1.0000000000 | ||
| D 1 1.00 | ||
| 0.1224036100 1.0000000000 | ||
| F 1 1.00 | ||
| 0.1774712600 1.0000000000 | ||
| G 1 1.00 | ||
| 0.2407863300 1.0000000000 | ||
| H 1 1.00 | ||
| 0.3135998100 1.0000000000 | ||
| I 1 1.00 | ||
| 0.4649040000 1.0000000000 | ||
| **** | ||
| Ar 0 | ||
| S 1 1.00 | ||
| 0.1089000000 1.0000000000 | ||
| P 1 1.00 | ||
| 0.1759000000 1.0000000000 | ||
| D 1 1.00 | ||
| 0.1419000000 1.0000000000 | ||
| F 1 1.00 | ||
| 0.2093000000 1.0000000000 | ||
| G 1 1.00 | ||
| 0.2881000000 1.0000000000 | ||
| H 1 1.00 | ||
| 0.3628000000 1.0000000000 | ||
| I 1 1.00 | ||
| 0.5444000000 1.0000000000 | ||
| **** | ||
| Ga 0 | ||
| S 1 1.00 | ||
| 0.0481380500 1.0000000000 | ||
| P 1 1.00 | ||
| 0.0614470000 1.0000000000 | ||
| D 1 1.00 | ||
| 0.0499185500 1.0000000000 | ||
| F 1 1.00 | ||
| 0.2603835500 1.0000000000 | ||
| F 1 1.00 | ||
| 0.0597708300 1.0000000000 | ||
| G 1 1.00 | ||
| 0.2738240200 1.0000000000 | ||
| G 1 1.00 | ||
| 0.0949838100 1.0000000000 | ||
| H 1 1.00 | ||
| 0.1526325700 1.0000000000 | ||
| I 1 1.00 | ||
| 0.2160150000 1.0000000000 | ||
| **** | ||
| Ge 0 | ||
| S 1 1.00 | ||
| 0.0637347900 1.0000000000 | ||
| P 1 1.00 | ||
| 0.0867148500 1.0000000000 | ||
| D 1 1.00 | ||
| 0.0763112600 1.0000000000 | ||
| F 1 1.00 | ||
| 0.3566894500 1.0000000000 | ||
| F 1 1.00 | ||
| 0.0775837300 1.0000000000 | ||
| G 1 1.00 | ||
| 0.2542712800 1.0000000000 | ||
| G 1 1.00 | ||
| 0.1221655800 1.0000000000 | ||
| H 1 1.00 | ||
| 0.1802420900 1.0000000000 | ||
| I 1 1.00 | ||
| 0.2539248000 1.0000000000 | ||
| **** | ||
| As 0 | ||
| S 1 1.00 | ||
| 0.0695148600 1.0000000000 | ||
| P 1 1.00 | ||
| 0.1051433500 1.0000000000 | ||
| D 1 1.00 | ||
| 0.0881411300 1.0000000000 | ||
| F 1 1.00 | ||
| 0.4287896600 1.0000000000 | ||
| F 1 1.00 | ||
| 0.0955909800 1.0000000000 | ||
| G 1 1.00 | ||
| 0.3450176700 1.0000000000 | ||
| G 1 1.00 | ||
| 0.1512913400 1.0000000000 | ||
| H 1 1.00 | ||
| 0.2166490600 1.0000000000 | ||
| I 1 1.00 | ||
| 0.2970238000 1.0000000000 | ||
| **** | ||
| Se 0 | ||
| S 1 1.00 | ||
| 0.0746243600 1.0000000000 | ||
| P 1 1.00 | ||
| 0.1232276400 1.0000000000 | ||
| D 1 1.00 | ||
| 0.0928581500 1.0000000000 | ||
| F 1 1.00 | ||
| 0.5187434500 1.0000000000 | ||
| F 1 1.00 | ||
| 0.1101935200 1.0000000000 | ||
| G 1 1.00 | ||
| 0.4727101000 1.0000000000 | ||
| G 1 1.00 | ||
| 0.1631384500 1.0000000000 | ||
| H 1 1.00 | ||
| 0.2243600300 1.0000000000 | ||
| I 1 1.00 | ||
| 0.3191124000 1.0000000000 | ||
| **** | ||
| Br 0 | ||
| S 1 1.00 | ||
| 0.0848076900 1.0000000000 | ||
| P 1 1.00 | ||
| 0.1507116800 1.0000000000 | ||
| D 1 1.00 | ||
| 0.1076177900 1.0000000000 | ||
| F 1 1.00 | ||
| 0.6158401700 1.0000000000 | ||
| F 1 1.00 | ||
| 0.1276086200 1.0000000000 | ||
| G 1 1.00 | ||
| 0.4913988200 1.0000000000 | ||
| G 1 1.00 | ||
| 0.1996830300 1.0000000000 | ||
| H 1 1.00 | ||
| 0.2590834000 1.0000000000 | ||
| I 1 1.00 | ||
| 0.3619828000 1.0000000000 | ||
| **** | ||
| Kr 0 | ||
| S 1 1.00 | ||
| 0.0950000000 1.0000000000 | ||
| P 1 1.00 | ||
| 0.1782000000 1.0000000000 | ||
| D 1 1.00 | ||
| 0.1224000000 1.0000000000 | ||
| F 1 1.00 | ||
| 0.1450000000 1.0000000000 | ||
| G 1 1.00 | ||
| 0.2364000000 1.0000000000 | ||
| H 1 1.00 | ||
| 0.2939000000 1.0000000000 | ||
| I 1 1.00 | ||
| 0.4049000000 1.0000000000 | ||
| **** |
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