Subject: CCL:G: BUG in G94 C.3

From: Steven Creve <[email-masked]>
Date: Wed, 16 Jul 1997 16:15:48 +0100 (NFT)

Hi.

There seems to be (another) bug in Gaussian94 rev C.3
The calculation of the total electronic density yielded an asymmetric
density for a symmetric molecule. This did not happen when using rev E.2
The asymmetric densities were found for H2CCO- and H2CCO+. not for the
neutral species.

Has anyone encountere this or a similar bug?

Steven.

Here is my input file:

$RunGauss
%chk=rho
%mem=3500000
# HF/cc-pVDZ DENSITY=current CUBE=(cards,density,full)

H2C=C=O using HF/6-311+G(d,p) geom

0 1 
C      .000000     .000000   -1.207285
C      .000000     .000000     .102676
O      .000000     .000000    1.264130
H      .000000     .938273   -1.742691
H      .000000    -.938273   -1.742691

/home/steven/test/rhoneutryz
   -1    0.000000   -2.000000   -2.000000
    1    0.000000    0.000000    0.000000
  100    0.000000    0.040000    0.000000
  100    0.000000    0.000000    0.040000

--Link1--
$RunGauss
%chk=rho
%mem=3500000
# HF/cc-pVDZ DENSITY=current CUBE=(cards,density,full)

H2C=C=O using HF/6-311+G(d,p) geom

-1 2
C      .000000     .000000   -1.207285
C      .000000     .000000     .102676
O      .000000     .000000    1.264130
H      .000000     .938273   -1.742691
H      .000000    -.938273   -1.742691

/home/steven/test/rhoanionyz
   -1    0.000000   -2.000000   -2.000000
    1    0.000000    0.000000    0.000000
  100    0.000000    0.040000    0.000000
  100    0.000000    0.000000    0.040000

--Link1--
$RunGauss
%chk=rho
%mem=3500000
# HF/cc-pVDZ DENSITY=current CUBE=(cards,density,full)

H2C=C=O using HF/6-311+G(d,p) geom

+1 2
C      .000000     .000000   -1.207285
C      .000000     .000000     .102676
O      .000000     .000000    1.264130
H      .000000     .938273   -1.742691
H      .000000    -.938273   -1.742691

/home/steven/test/rhokationyz
   -1    0.000000   -2.000000   -2.000000
    1    0.000000    0.000000    0.000000
  100    0.000000    0.040000    0.000000
  100    0.000000    0.000000    0.040000

--------------------------------------------------------------------------
Steven Creve                       [email-masked]
Labo Quantumchemie
Celestijnenlaan 200F
3001-HEVERLEE                      tel: (32) (16) 32 73 93
BELGIUM                            fax: (32) (16) 32 79 92