Subject: Re: CCL:ONIOM Frequency Calc with External program, another problem of Gaussian03

From: Yan Zhao <yzhao(at)chem.umn.edu>
Date: Mon, 18 Apr 2005 10:47:41 CDT

This is a problem for Gaussian03. Their manual says analytical derivatives
are available for the "external" keyword. However when you look into the
code there is a comment line says that only first analytical gradient is
available, and Gaussian03 will do numerical second derivatives numerically.
Hopefully they will fix this for the next release version.

Yan

On 18 Apr 2005, Ralf Tonner wrote:
> Dear all,
> 
> we try to carry out some frequency calculations with
> Gaussian03 (Rev. C02) using the ONIOM scheme.
> Calculating pure G03-frequencies is no problem
> (e.g. B3LYP/6-31G(d):HF/STO-3G).
> 
> Now we try to use an external program for the
> high level calculation of the model system:
> >...
> > ONIOM(External:HF/STO-3G)
> >freq
> >...
> 
> and G03 gives the output-message:
> >...
> > External calculation of energy, first and second
> derivatives.
> > MO and density RWFs will be updated without
> deorthogonalization.
> > Numerical evaluation of force-constants.
> >...
> 
> The manual states with the ONIOM-keyword, that "Energies, 
> gradients and [analytic] frequencies" are available.
> Is there a way to calculate analytic second derivatives
> using an external program in G03 ?
> 
> Any suggestions are very welcome.
> Thanks in advance
> 
> Ralf
> 
> --
> Ralf Tonner
> Philipps Universitdt Marburg
>   Fachbereich Chemie
>   AK Frenking
> Hans-Meerwein-Stra_e
> 35032 Marburg
> Germany
> 
> Tel.: +49-6421/28-27030
> Tonner(at)chemie.uni-marburg.de
> 
> 
> 
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***************************************
Yan Zhao     yzhao(at)chem.umn.edu
Smith Hall 232      (612)-625-5311
Department of Chemistry
University of Minnesota
207 Pleasant St SE
Minneapolis, MN 55455
***************************************