CCL:G: lanl2dz basis set: GAMESS vs G09

2011/1/21 Cheri Ann McFerrin cmcfer1..lsu.edu <owner-chemistry-#-ccl.net>

Sent to CCL by: "Cheri Ann McFerrin" [cmcfer1{:}lsu.edu]
Hi Everyone:

The Lanl2dz basis for Copper at the EMSL basis set exchange (pnl.gov) in GAMESS-US format versus
the Lanl2dz basis for Copper using G09 are different. I am copying the coefficients & exponents
here for convenience, separated by asterisks. Can anyone tell me why the Lanl2dz basis is not
consistent with respect to GAMESS & G09? We are getting different equilibrium geometries and
eneriges as a result.

Thank you!!

Dr. Cheri McFerrin, LSU Dept of Chemistry, Baton Rouge, LA USA
***********************************************************************************
! LANL2DZ ECP EMSL Basis Set Exchange Library 1/20/11 10:05 AM
! Elements References
! -------- ----------
! H - Ne: T. H. Dunning Jr. and P. J. Hay, in Methods of Electronic Structure
! Theory, Vol. 2, H. F. Schaefer III, ed., PLENUM PRESS (1977)
! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
$DATA
COPPER
S 3
1 8.1760000 -0.4210260
2 2.5680000 0.7385924
3 0.9587000 0.5525692
S 4
1 8.1760000 0.1787665
2 2.5680000 -0.3592273
3 0.9587000 -0.4704825
4 0.1153000 1.0807407
S 1
1 0.0396000 1.0000000
P 3
1 25.6300000 -0.0489173
2 3.1660000 0.6272854
3 1.0230000 0.4716188
P 1
1 0.0860000 1.0000000
P 1
1 0.0240000 1.0000000
D 4
1 41.3400000 0.0465424
2 11.4200000 0.2227824
3 3.8390000 0.4539059
4 1.2300000 0.5314769
D 1
1 0.3102000 1.0000000
$END
! Elements References
! -------- ----------
! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
$ECP
CU-ECP GEN 10 2
3 ----- d potential -----
-10.0000000 1 511.9951763
-72.5548282 2 93.2801074
-12.7450231 2 23.2206669
4 ----- s-d potential -----
3.0000000 0 173.1180854
23.8351825 1 185.2419886
473.8930488 2 73.1517847
157.6345823 2 14.6884157
4 ----- p-d potential -----
5.0000000 0 100.7191369
6.4990936 1 130.8345665
351.4605395 2 53.8683720
85.5016036 2 14.0989469
$END
*********************from G09 output after using lanl2dz 6d*********************************
S 3 1.00 0.000000000000
0.2568000000D+01 -0.4632439327D-01
0.9587000000D+00 -0.2394893745D+00
0.1153000000D+00 0.1097356778D+01
S 3 1.00 0.000000000000
0.8176000000D+01 -0.4210259893D+00
0.2568000000D+01 0.7385923813D+00
0.9587000000D+00 0.5525691860D+00
S 1 1.00 0.000000000000
0.3960000000D-01 0.1000000000D+01
P 3 1.00 0.000000000000
0.2563000000D+02 -0.4891730019D-01
0.3166000000D+01 0.6272854025D+00
0.1023000000D+01 0.4716188019D+00
P 1 1.00 0.000000000000
0.8600000000D-01 0.1000000000D+01
P 1 1.00 0.000000000000
0.2400000000D-01 0.1000000000D+01
D 4 1.00 0.000000000000
0.4134000000D+02 0.4654240160D-01
0.1142000000D+02 0.2227824077D+00
0.3839000000D+01 0.4539059156D+00
0.1230000000D+01 0.5314769183D+00
D 1 1.00 0.000000000000
0.3102000000D+00 0.1000000000D+01
**************************************************************

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