Subject: Initial Guess with G94

From: [email-masked] (Laurent Joubert)
Date: Wed, 29 May 1996 10:26:03 +0200

Dear Netters,

I actually have some problems with a single point calculation with g94,
using Stuttgart's  pseudopotentials.

Scf convergence seems to take a very long time with the default
pseudo-extended huckel guess (I'm also using SCF=QC)
I can obtain a convergence, but I wonder if I could use another initial
guess to gain time.
What is the best option for the keyword "Guess" in this kind of problem (I
can't use "Core" with pseudopotentials)

Thanks in advance.

Laurent Joubert

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                   Laurent JOUBERT (PhD student)

          Ecole Nationale Superieure de Chimie de Paris
      Laboratoire d'Electrochimie et de Chimie Analytique
                  11, rue Pierre et Marie Curie
                   75231 PARIS CEDEX 05- FRANCE

                        Tel : 44-27-66-94
                        Fax : 44-27-67-50

                  E-Mail : [email-masked]
               WWW site : http://www.enscp.jussieu.fr
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