/
may-cc-pv_5pd_z-jkfit.gbs
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may-cc-pv_5pd_z-jkfit.gbs
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spherical
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! CORRELATION CONSISTENT J&K-FIT DENSITY FITTING BASIS SETS
! CONSISTENT WITH MOLPRO 2009
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! CC-PVXZ-JKFIT
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! from MOLPRO weigend_jkfit.libmol 11 February 2010
! F. Weigend, A fully direct RI-HF algorithm: implementation, optimised
! auxiliary basis sets, demonstration of accuracy and efficiency,
! Physical Chemistry Chemical Physics 4, 4285 (2002)
! note that Ne, Ar, & Kr are extrapolated, not published coefficients
! note that double-zeta basis sets were not published but are here formed by
! truncating the highest angular momentum functions from triple-zeta sets
! for H B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! CORRELATION CONSISTENT J&K-FIT DENSITY FITTING BASIS SETS
! CONSISTENT WITH MOLPRO 2009
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! CC-PV5Z-JKFIT
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! from MOLPRO weigend_jkfit.libmol 11 February 2010
! F. Weigend, A fully direct RI-HF algorithm: implementation, optimised
! auxiliary basis sets, demonstration of accuracy and efficiency,
! Physical Chemistry Chemical Physics 4, 4285 (2002)
! note that Ne, Ar, & Kr are extrapolated, not published coefficients
! note that double-zeta basis sets were not published but are here formed by
! truncating the highest angular momentum functions from triple-zeta sets
! for H B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! merged from pbasis-base.gbs and pbasis-5.gbs at Sun, 21:47 Aug 22, 2010
!
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! 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 hold-diffuse-may-cc-pv5z-jkfit.gbs at Sun, 02:40 Aug 14, 2011
!
****
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0.5477000000 1.0000000000
D 1 1.00
30.6963000000 1.0000000000
D 1 1.00
9.3049000000 1.0000000000
D 1 1.00
3.4645000000 1.0000000000
D 1 1.00
1.3467000000 1.0000000000
D 1 1.00
0.5213000000 1.0000000000
F 1 1.00
9.8751000000 1.0000000000
F 1 1.00
3.9911000000 1.0000000000
F 1 1.00
1.6991000000 1.0000000000
F 1 1.00
0.8051000000 1.0000000000
G 1 1.00
7.0141000000 1.0000000000
G 1 1.00
2.8361000000 1.0000000000
G 1 1.00
1.2331000000 1.0000000000
H 1 1.00
5.5601000000 1.0000000000
H 1 1.00
2.0711000000 1.0000000000
I 1 1.00
3.9051000000 1.0000000000
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
****
Al 0
S 1 1.00
3155.1928168000 1.0000000000
S 1 1.00
804.8182484300 1.0000000000
S 1 1.00
278.2871627900 1.0000000000
S 1 1.00
106.7394703400 1.0000000000
S 1 1.00
44.7260545500 1.0000000000
S 1 1.00
19.9859816200 1.0000000000
S 1 1.00
8.2139836400 1.0000000000
S 1 1.00
4.1826731600 1.0000000000
S 1 1.00
2.0606294400 1.0000000000
S 1 1.00
1.1394540100 1.0000000000
S 1 1.00
0.3532161100 1.0000000000
S 1 1.00
0.2151205200 1.0000000000
S 1 1.00
0.0910011200 1.0000000000
P 1 1.00
472.1639702800 1.0000000000
P 1 1.00
132.2032913200 1.0000000000
P 1 1.00
50.4601665400 1.0000000000
P 1 1.00
21.1311243100 1.0000000000
P 1 1.00
10.4579550800 1.0000000000
P 1 1.00
4.9925589400 1.0000000000
P 1 1.00
2.4609220800 1.0000000000
P 1 1.00
1.0708266200 1.0000000000
P 1 1.00
0.4186224200 1.0000000000
P 1 1.00
0.2441845400 1.0000000000
P 1 1.00
0.1182475300 1.0000000000
D 1 1.00
95.3743909700 1.0000000000
D 1 1.00
31.1377151000 1.0000000000
D 1 1.00
13.0324653000 1.0000000000
D 1 1.00
6.0372010600 1.0000000000
D 1 1.00
2.9357330000 1.0000000000
D 1 1.00
1.4175558600 1.0000000000
D 1 1.00
0.5338715700 1.0000000000
D 1 1.00
0.2554566900 1.0000000000
D 1 1.00
0.1084345600 1.0000000000
F 1 1.00
1.3588100000 1.0000000000
F 1 1.00
0.5678100000 1.0000000000
F 1 1.00
0.2518100000 1.0000000000
F 1 1.00
0.1258100000 1.0000000000
G 1 1.00
0.5548100000 1.0000000000
G 1 1.00
0.2998100000 1.0000000000
G 1 1.00
0.1718100000 1.0000000000
H 1 1.00
0.5848100000 1.0000000000
H 1 1.00
0.2938100000 1.0000000000
I 1 1.00
0.4878100000 1.0000000000
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
****
Si 0
S 1 1.00
3966.7823006000 1.0000000000
S 1 1.00
913.6524013000 1.0000000000
S 1 1.00
309.4757253200 1.0000000000
S 1 1.00
121.4837189600 1.0000000000
S 1 1.00
51.9498425400 1.0000000000
S 1 1.00
22.5314152600 1.0000000000
S 1 1.00
8.6118544500 1.0000000000
S 1 1.00
4.0353794600 1.0000000000
S 1 1.00
1.5605354300 1.0000000000
S 1 1.00
0.8265834400 1.0000000000
S 1 1.00
0.4840347100 1.0000000000
S 1 1.00
0.2875787000 1.0000000000
S 1 1.00
0.1318818800 1.0000000000
P 1 1.00
629.3068073700 1.0000000000
P 1 1.00
255.7150091400 1.0000000000
P 1 1.00
109.2963066400 1.0000000000
P 1 1.00
45.9437697600 1.0000000000
P 1 1.00
19.7842269400 1.0000000000
P 1 1.00
9.7746090300 1.0000000000
P 1 1.00
4.6426781700 1.0000000000
P 1 1.00
2.0449974100 1.0000000000
P 1 1.00
0.8220814400 1.0000000000
P 1 1.00
0.4097874100 1.0000000000
P 1 1.00
0.1845146600 1.0000000000
D 1 1.00
181.6734461400 1.0000000000
D 1 1.00
59.6544149200 1.0000000000
D 1 1.00
25.3539836100 1.0000000000
D 1 1.00
11.7189735300 1.0000000000
D 1 1.00
5.4455778100 1.0000000000
D 1 1.00
2.4659440000 1.0000000000
D 1 1.00
1.0365292700 1.0000000000
D 1 1.00
0.4109700100 1.0000000000
D 1 1.00
0.1695006800 1.0000000000
F 1 1.00
2.1408800000 1.0000000000
F 1 1.00
0.8758800000 1.0000000000
F 1 1.00
0.3798800000 1.0000000000
F 1 1.00
0.1848800000 1.0000000000
G 1 1.00
0.7468800000 1.0000000000
G 1 1.00
0.3998800000 1.0000000000
G 1 1.00
0.2278800000 1.0000000000
H 1 1.00
0.7638800000 1.0000000000
H 1 1.00
0.3788800000 1.0000000000
I 1 1.00
0.6418800000 1.0000000000
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
****
P 0
S 1 1.00
5107.3657113000 1.0000000000
S 1 1.00
1086.7632676000 1.0000000000
S 1 1.00
350.6367404300 1.0000000000
S 1 1.00
136.6570875000 1.0000000000
S 1 1.00
58.9922085400 1.0000000000
S 1 1.00
25.6521241800 1.0000000000
S 1 1.00
9.8584341800 1.0000000000
S 1 1.00
4.6827641200 1.0000000000
S 1 1.00
1.9275607000 1.0000000000
S 1 1.00
1.0059954100 1.0000000000
S 1 1.00
0.5881247300 1.0000000000
S 1 1.00
0.3413198400 1.0000000000
S 1 1.00
0.1800299900 1.0000000000
P 1 1.00
575.5625546500 1.0000000000
P 1 1.00
162.6403613000 1.0000000000
P 1 1.00
62.4338916000 1.0000000000
P 1 1.00
26.3873934900 1.0000000000
P 1 1.00
13.0778851200 1.0000000000
P 1 1.00
6.2324334300 1.0000000000
P 1 1.00
2.6964172000 1.0000000000
P 1 1.00
1.5942218900 1.0000000000
P 1 1.00
0.8899947300 1.0000000000
P 1 1.00
0.4895507900 1.0000000000
P 1 1.00
0.2308329000 1.0000000000
D 1 1.00
202.1945107100 1.0000000000
D 1 1.00
60.1415843700 1.0000000000
D 1 1.00
24.1167628700 1.0000000000
D 1 1.00
11.0295862600 1.0000000000
D 1 1.00
5.3635229000 1.0000000000
D 1 1.00
2.6589552200 1.0000000000
D 1 1.00
1.1768422300 1.0000000000
D 1 1.00
0.4953730000 1.0000000000
D 1 1.00
0.2104297800 1.0000000000
F 1 1.00
2.7329250000 1.0000000000
F 1 1.00
1.1309250000 1.0000000000
F 1 1.00
0.4949250000 1.0000000000
F 1 1.00
0.2429250000 1.0000000000
G 1 1.00
0.9999250000 1.0000000000
G 1 1.00
0.5269250000 1.0000000000
G 1 1.00
0.2959250000 1.0000000000
H 1 1.00
0.9799250000 1.0000000000
H 1 1.00
0.4889250000 1.0000000000
I 1 1.00
0.8219250000 1.0000000000
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
****
S 0
S 1 1.00
6402.4580816000 1.0000000000
S 1 1.00
1704.9249408000 1.0000000000
S 1 1.00
598.0903890400 1.0000000000
S 1 1.00
225.9092036400 1.0000000000
S 1 1.00
94.4262619100 1.0000000000
S 1 1.00
37.2224208400 1.0000000000
S 1 1.00
18.2591065300 1.0000000000
S 1 1.00
8.7937857300 1.0000000000
S 1 1.00
4.4619424700 1.0000000000
S 1 1.00
2.2735987700 1.0000000000
S 1 1.00
0.7807539500 1.0000000000
S 1 1.00
0.4819115400 1.0000000000
S 1 1.00
0.2157355500 1.0000000000
P 1 1.00
796.1648161800 1.0000000000
P 1 1.00
226.1792826600 1.0000000000
P 1 1.00
85.5986457600 1.0000000000
P 1 1.00
36.2689783800 1.0000000000
P 1 1.00
16.3252070000 1.0000000000
P 1 1.00
7.6145421600 1.0000000000
P 1 1.00
3.3388130000 1.0000000000
P 1 1.00
1.8665221500 1.0000000000
P 1 1.00
0.9402516000 1.0000000000
P 1 1.00
0.5152125600 1.0000000000
P 1 1.00
0.2631838000 1.0000000000
D 1 1.00
190.5565867200 1.0000000000
D 1 1.00
60.3468014300 1.0000000000
D 1 1.00
25.1419670600 1.0000000000
D 1 1.00
12.1467682000 1.0000000000
D 1 1.00
6.2993488100 1.0000000000
D 1 1.00
3.0706106700 1.0000000000
D 1 1.00
1.2911977800 1.0000000000
D 1 1.00
0.5667860300 1.0000000000
D 1 1.00
0.2419241900 1.0000000000
F 1 1.00
3.2945050000 1.0000000000
F 1 1.00
1.3725050000 1.0000000000
F 1 1.00
0.6035050000 1.0000000000
F 1 1.00
0.2965050000 1.0000000000
G 1 1.00
1.1875050000 1.0000000000
G 1 1.00
0.6205050000 1.0000000000
G 1 1.00
0.3465050000 1.0000000000
H 1 1.00
1.1625050000 1.0000000000
H 1 1.00
0.5545050000 1.0000000000
I 1 1.00
0.9635050000 1.0000000000
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
****
Cl 0
S 1 1.00
7082.7970581000 1.0000000000
S 1 1.00
2109.3095076000 1.0000000000
S 1 1.00
768.4128187300 1.0000000000
S 1 1.00
284.7925541600 1.0000000000
S 1 1.00
116.5533173100 1.0000000000
S 1 1.00
46.3948209900 1.0000000000
S 1 1.00
21.9563033900 1.0000000000
S 1 1.00
9.9930272100 1.0000000000
S 1 1.00
4.7199459600 1.0000000000
S 1 1.00
2.6573396200 1.0000000000
S 1 1.00
1.0813481100 1.0000000000
S 1 1.00
0.5315467900 1.0000000000
S 1 1.00
0.2336703900 1.0000000000
P 1 1.00
973.7352850900 1.0000000000
P 1 1.00
278.9910934700 1.0000000000
P 1 1.00
105.8864451600 1.0000000000
P 1 1.00
45.2318468800 1.0000000000
P 1 1.00
20.2891661500 1.0000000000
P 1 1.00
9.5829383800 1.0000000000
P 1 1.00
4.4641678600 1.0000000000
P 1 1.00
2.3625612100 1.0000000000
P 1 1.00
1.1491964200 1.0000000000
P 1 1.00
0.6031021700 1.0000000000
P 1 1.00