GVB calculation in Gaussian'98
- From: "Demetrio A. da Silva Filho" <dasf %! at !%
ifi.unicamp.br>
- Subject: GVB calculation in Gaussian'98
- Date: Mon, 29 Apr 2002 13:02:55 -0300
Dear CCL'ers,
I am trying to perform a GVB calculation in Gaussian'98. The basic idea
is to create
just one GVB pair taking one electron from HOMO-1 one from LUMO. All the
orbitals below the pair
will be considered as closed shells and will not enter in the
calculation. The system will be forced to be singlet.
I was able to run that calculation in GAMESS, but the results are not
consistent, so
I want to do the same calculation in Gaussian'98. But I could not figure
out which keywords I must use in order
to do the same thing using Gaussian'98.
Using Gamess, I just need to run a Hartree-Fock calculation to have a
guess for the orbitals
and then I use the keywords
$SCF NCO=88 NSETO=2 NO(1)=1,1 $END
To create the GVB pair and, freezing all orbitals below the HOMO
and the keywords:
$GUESS GUESS=moread norb=90
NORDER=1
$END
$guess iorder(88)=89 iorder(89)=88
$end
To change the HOMO-1 orbital (N=88) into HOMO (N=89).
Then, at the end, I will have just one GVB pair composed by an
electron
> from HOMO-1 and one from LUMO.
Does anybody knows how can I do the same thing using
Gaussian'98?
Thanks in advance and have a nice day!
Demetrio Filho