Subject: Re: CCL:G:NBODel Utility on G92

From: "J. Monty Wright" <[email-masked]>
Date: Thu, 7 Sep 95 14:05:34 CDT

I passed G. Suner's question on to Prof. Frank Weinhold, author of NBO, and his 
reply follows:

Q:
>I would like to know how can be done a NBO Fock matrix deletion procedure on 
>G92, particularly by setting some NBO Fock matrix elements to zero and 
>reevaluating the energy. G92 manual refers to NBO separate manual, but 
>unfortunately I have no access to that one. Which methodology do I have to 
>follow? An example G92 input data would be most welcome, as well as any 
>suggestion on the theme.

A:
Gaussian, Inc. should provide a copy of the NBO manual on request.
NBO Fock matrix deletions are described in Sec. B.5  There are nine
separate deletion types, for deleting everything from entire
orbitals to selected blocks of intermolecular matrix elements.
A simple example of the syntax for deleting 3 Fock matrix elements is:

   $DEL
     DELETE 3 ELEMENTS  1 15  3 19  23 2
   $END

All $DEL keylists need the POP=NBODel keyword on the route card.  FW
*********************************************************************

                      J.M.-Monty- Wright
             Research Assistant (C.R. Landis Labs)
  Molecular Modelling and Solution Structure Determination
            in Support of Rational Catalyst Design