Subject: gaussian 92 and GEN basis sets

From: [email-masked] (Jussi Eloranta)
Date: Tue, 7 Jun 1994 10:25:55 +0300 (EET DST)

Hi,

I obtained basis set for fluorine (ftp.ccl.net: basis set library).
Now, I tried to use the following exponents and coefficients with g92
(user specified basis set):

###############################################################################
# atomic SCF calculation of --->  F(2P) 7s4p  <---
# SCF energy is      -99.3462183972 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    2973.4997046     -.52590584026E-02 -.12092301431E-02
#    447.25783120     -.39233645111E-01 -.93573417113E-02
#    101.57185900     -.17619356211     -.42823390798E-01
#    28.268552755     -.45719988226     -.14052491559
#    8.7349389301     -.44730688010     -.19520721834
#    1.3841118258     -.37028368038E-01  .51799309070
#    .41199921824      .89840651033E-02  .60912564518
#  eigenvalue        -26.3659766        -1.5632256
#  occupation          2.0000000         2.0000000
#                         2p
#    22.658300194      .44897518573E-01
#    4.9749914492      .23575465344
#    1.3466519487      .50828613121
#    .34729031582      .45821884951
#  eigenvalue          -.7161735
#  occupation      3 * 1.6666667
###############################################################################
*

Then I generate the following stream for g92:
# HF/GEN

Tetst run

0 2
    9

-F
S   14 1.0
    197347.11959     -.28184163023E-04   
    29558.776324     -.21907068471E-03   
    6726.9377956     -.11500051437E-02   
    1905.1637291     -.48260180222E-02   
    621.37226145     -.17221358226E-01   
    224.17852083     -.53099042237E-01   
    87.234531917     -.13789697333       
    35.916025242     -.28114096672       
    15.415563071     -.38289777654       
    6.7358200331     -.24413469399       
    2.5569609365     -.32911334952E-01  
    1.1138310004      .24115272055E-02  
    .44549974207     -.17148852940E-02  
    .16466803857      .16641631481E-03  
S   14 1.0
    197347.11959      .63622475516E-05
    29558.776324      .49409450159E-04
    6726.9377956      .26000984572E-03
    1905.1637291      .10919343116E-02
    621.37226145      .39388403025E-02
    224.17852083      .12360484265E-01
    87.234531917      .33873593861E-01
    35.916025242      .76642243943E-01
    15.415563071      .13666725679
    6.7358200331      .13332951903
    2.5569609365      -.11442436559
    1.1138310004      -.44921371698
    .44549974207      -.46114921253
    .16466803857      -.13972573436
P 11 1.0
    734.58063291      .13461172732E-03
    174.10266268      .11647895815E-02
    56.410104865      .62228913925E-02
    21.298831774      .23990521555E-01
    8.8087650181      .71566280999E-01
    3.8734203606      .16053699622
    1.7478894590      .25856388471
    .78248058089      .30564723272
    .33863051221      .27306024051
    .13832555824      .17291405016
    .51441819864E-01  .52370788368E-01
****

1s and 2s eigenvalues are correct (ie. as described in basis set library)
but the 2p ones are not. And, of course, the total energy is greater than
mentioned in the basis set library.

I tried simpler atoms (like H, Li) which only had s orbitals and those worked
ok.

Any ideas?

Regards,

Jussi Eloranta

.