RE: Running GVB on Gaussian98

From: "Jim Kress" <ccl_nospam]*[kressworks.com>
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 functionality.

Jim

From: CCL [mailto:owner-chemistry]*[ccl.net]
Sent: Monday, July 11, 2005 9:26 PM
To: Kress, Jim
Subject: CCL: Running GVB on Gaussian98

Hi!

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.

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João Otávio M. A. Lins