Subject: Re: CCL:how to print Fock matrix in Gaussian

From: Yohann Moreau <yohann.moreau/at/cbt.uhp-nancy.fr>
Date: Thu, 02 Dec 2004 08:08:15 +0100

Hi,

The SCF equations are resolved in link 402 when using semi empirical methods. You
thus
have to use the iop 4/33 to print more informations than usual.
To get the Fock matrix in a lower triangular form, just add "iop(4/33=4)" in your
command line.
Please note that this will give you the desired information for each SCF
iteration.

I hope this will help you,

Yohann

jz7/at/duke.edu wrote:

> Dear all,
>
> How should I write the command line to print the Fock matrix using INDO
> method in Gaussian (just a single point calculation)?
>
> Thanks a lot!
>
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--

               Yohann MOREAU, Doctorant
       Equipe de Chimie et Biochimie Thioriques
               UMR CNRS-UHP 7565 "SRMSC"
          BP 239, F-54506 Vandoeuvre-lhs-Nancy
http://www.lctn.uhp-nancy.fr/Etudiants/Yohann.Moreau.html