Subject: Re: Cube=density for MO's.

From: [email-masked] (Ayaz Bakasov, Phys. Chem., ETH Zurich)
Date: Wed, 21 Jun 1995 13:35:33 +0200

> I require the MO co-effecients from Gaussian,
> could any anyone please forward a sample input
> file containing the option cube=density 
> in the command route.

Dear Magan Govender,

The option "Cube=density" seems to me to be
not the most appropriate one
for getting the MO coefficients
out of Gaussian92/94.

The following file causes the MO
coefficients to be printed in the text
output file (POP=FULL) and to be written
simultaneously into the checkpoint file
(FChk=MO). One can choose any of these options
or the both, depending on situation. 
The checkpoint file
is opened by Gaussian92/94 itself and appears
in the default directory under the name
TEST.FCHK (the letter case might be different 
on UNIX), the standard output file
with extension (jobname).log also appears in the default
directory. The line "$ RunGauss" stand for VMS
and is simply absent in UNIX. Hope this helps.
Ayaz Bakasov.

$ RunGauss
#RHF 6-31G FChk=MO POP=FULL  
 
HYDROGEN PEROXIDE (TWISTED)

0 1
O
O  1  1.49
H  2  0.97   1  100.0
H  1  0.97   2  100.0  3  120.0