Subject: G94, DFT and BQs

From: [email-masked] (Maricel Torrent)
Date: Tue, 1 Apr 97 17:04:50 -0800

Dear CCLers,

    Last week I posted a question about the use of BQs (as defined in 
Gaussian94) within DFT. Indeed it happened to be a bug in the earlier
revisions of G94. Now I've tried using a newer one (D.3) and it works.

    Special thanks to those who answered.

    Best regards,

        Maricel

============================================================================
Original question:

    Dear CCLers,
 
    In Gaussian 94 system (Revision B.3), DFT calculations with BQ's having no
basis set fail in link 502 (spurious integrated densities, consistency failure 
number 2 in CalDSu, etc.).
 
    Has anyone already come up against this problem/bug when performing BSSE 
calculations at DFT level? Do you know how to solve it?
 
    Your advice will be very helpful. Thanks in advance,

          Maricel

=============================================================================
And the answers:

From: Fernando Vila <[email-masked]>

>
>This seems like a divine intervention!!! :-)
>
>I have had the exactly the same problem in the last weeks. I use Bq to
>generate off-centered basis sets and have the same result as you. I tried
>the solutions the suggested for g92dft without success. Increased the
>quality of the grind, to no avail.
>
>Espera un poco!! vos trabajas en Girona?! con uno de los Miqueles? Yo soy
>un ex estudiante de Oscar Ventura...
>
>Bueno, sigo. La cuestion es que aumentando la calidad de la grilla no
>soluciona nada. Yo creo que mi problema es que estoy calculando aniones
>muy difusos, tengo que poner un monton de funciones difusas y eso genera
>el problema de integracion.
>
>Ahora, a vos te puede servir lo siguiente: hace un calculo dft sin las
>cargas. Eso deberia converges sin problemas, luego pone las cargas y hace
>un Guess=(Read).
>
>Si se te ocurre alguna otra solucion y me la hicieras llegar, estaria
>totalmente agradecido.
>
>Saludos, Fer.
>
>
>*******************************************************************************
>Fernando Vila       
>Department of Chemistry              Voice    (412)624-8691
>University of Pittsburgh             Fax      (412)624-8552             
>Box 90 Chevron Science Center        E-mail   [email-masked]
>Pittsburgh, PA 15260, USA            WWW      http://www.pitt.edu/~fer
>*******************************************************************************
>

From: lorentzian.com!gaussian.com!fox (Doug Fox)

>
>   This sounds like it is a solved problem in a later revision.  If you
>want to send me a simple example I can check for sure.  In any case the
>current version of g94 is Rev. E.1 and it has a number of enhanced features,
>CIS direct analytic frequencies, CAS semi-direct frequencies, enhanced
>utility functions and a number of new operating systems and hardware 
>platforms supported along with bug fixes.  This version is covered under
>your G94 license and you can get an update for a media fee of $200.00
>plus shipping.
>
>   Let me have an example and contact our orders line, [email-masked]
>or FAX (412)279-2118 if you need a quote for an media update.
>
>
>  Douglas J. Fox
>  Director of Technical Support
>  [email-masked]
>

=========================================================================
End of summary
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 Maricel Torrent                            _/      _/        _/  _/_/_/_/
 Institut de Quimica Computacional         _/      _/        _/  _/
 Universitat de Girona                    _/      _/  _/ _/ _/  _/  _/_/
 Pl. Hospital, 6                         _/      _/  _/    _/  _/    _/
 17071 Girona, CATALONIA (Spain)          _/_/_/    _/ _/ _/  _/_/_/_/
 Voice +34.72.41.83.58
 FAX   +34.72.41.83.57                                 _/   _/_/_/  _/_/_/
 WWW: http://stark.udg.es/~maricel/                   _/   _/  _/  _/
 e-mail: [email-masked]                        _/   _/  _/  _/
                                                    _/   _/_/_/  _/_/_/
                                                           _/
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