CCL:G: lanl2dz basis set: GAMESS vs G09



As far as I know, it is very common that the basis set with the same name in G09 and Gamess are different. Even the STO-3G basis set of Mg atom is different.  You can use the key word 'Punch' in Gaussian to generate Gamess input file, if you want get the same result. And this website may give you some help: https://bse.pnl.gov/bse/portal

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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