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added Molpro-sourced (via Psi4) (aug-)cc-pVXZ-JKFIT bases

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evaleev committed Jul 11, 2019
1 parent 8b1f601 commit b85c0b27d435a858fb6694d666a95d45ea762433
@@ -0,0 +1,346 @@
! 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
!



****
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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