RE: Running GVB on Gaussian98
- From: "Jim Kress"
- Subject: RE: Running GVB on Gaussian98
- Date: Tue, 12 Jul 2005 00:51:07 -0400
I refuse to use Gaussian due to my experience of their lack
of support, poor performance, indecipherable error messages, and arrogant
attitude of the Gaussian staff. I use PCGAMESS, GAMESS, MOLPRO, and
several other packages as my preferred tools.
While using these preferred packages, I generate the
bonding and antibonding orbitals for GVB PP calculation using the NBO
Do you know how to define a sigma pair for a
homo-diatomic molecule (ex: Li2) in order to run a GVB/PP on Gaussian98?
Thanks in advance.
João Otávio M. A.