Subject: G94: B3LYP energy and Charge

From: Ulf Ryde <[email-masked]>
Date: Fri, 1 Dec 1995 16:43:10 +0100

Dear CCL'ers,
I have just started to use Gaussian, and I have noted two strange things
with G94: (I sent this question to [email-masked] two weeks ago, but 
I have got no answer)

1. Gaussian does not give the same B3LYP energy as IBM:s Mulliken.
   Who is right?
Example:
H2O, 6-31G* basis 
(the same grid is used, and the programs give identical result at the HF level):
Mulliken: -76.369843  (xfine grid = -96032)
Gaussian: -76.407530

Gaussian input:
#P B3LYP/6-31g* SCF=Tight Int(Grid=-96032)
 
H2O, C2v, 6-31g*, 29/11-95
 
    0    1
  O              .00000000000000       .00000000000000      -.06267499849443
  H1            -.75848155567836       .00000000000000       .49741677376896
  H2             .75848155567836       .00000000000000       .49741677376896

----------------------------------------------------------------------------

2. Charge behaves strangely:
Example:

#P HF/6-31G* Charge Prop=EFG SCF=Tight NoSymm
 
H2O + 7 point charges, 6-31G*, 15/11-95
 
    0    1
O            -1.34200000000000    -.93300000000000    1.63800000000000
H1           -1.86100000000000    -.36800000000000    2.19900000000000
H2           -1.83700000000000   -1.73600000000000    1.48900000000000
 
! Charge
     .54991052143234   -9.77744686560452   -1.08659295472025   -.32000
    1.39650816267525   -8.07669267560759   -1.29068345751988    .24000
   -2.23176744265151  -10.02122163283741   -1.17541011797565   -.00100
   -2.82892113602821  -11.42717842990153     .19275214153298    .06100
   -3.66229068912670   -7.59292259489736    -.57069751708786    .00800
   -2.85159785856150   -6.02633901322242   -1.63272402239704    .06100
   -5.64650391078977   -7.78945419018589   -1.10926967725355    .06100

This input gives an SCF energy of -79.344513 au while other programs
e.g. Turbomole and Molcas give -76.049928. The total nuclear repulsion energy
is the same in all programs.
If the last charge is removed, all programs give the SCF energy -76.0515598 au.

Is this a (known) bug or is it a problem of our installation?

Best Regards
Ulf

---------------------------------------------------------------
Dr. Ulf Ryde                           [email-masked]
Assistant professor
Department of Theoretical Chemistry
University of Lund
Chemical centre, P. O. Box 124         Tel: +46-46-2224502
S-221 00, Lund, SWEDEN                 Fax: +46-46-2224543
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