[molpro-user] MEP calculations - basic questions
Alexander.Mitrushchenkov at univ-paris-est.fr
Wed Jun 29 09:28:06 BST 2011
Indeed Slapaf module was not well tested for MEP. There are also some other
restrictions when using Slapaf which maybe not properly indicated in the
manual. Could you provide an example input which does not work as expected?
This will help us in fixing the problem. Also, the manual will be updated.
On Tuesday 28 June 2011 15:42:23 Borys Szefczyk wrote:
> Dear Molpro Users and Developers,
> did anyone, ever, successfully used the SLAPAF module
> to compute MEP in Molpro? It seems to me, it's just a
> non-tested and not-working add-on. The manual is outdated;
> by a trial-and-error method I've got the job running, but
> it hangs as soon as it enters the optimization routine.
> There should be a way to define the radius of the
> hypersphere for constraints, but there isn't any.
> It's not mentioned in the manual and it's not present
> in the source code, except the Molcas fragment.
> But how can I pass the constrain to the slapaf code?
> Best regards,
> Borys Szefczyk
> On Thu, May 19, 2011 at 09:22:16AM +0200, Borys Szefczyk wrote:
> > Dear Molpro Users,
> > I am trying to do some MEP calculations in Molpro,
> > but I am a bit lost. Can anybody provide me with a working
> > example of a MEP input file? The manual contains no more
> > than a short description of the two related options of
> > SLAPAF and a reference to MOLCAS manual.
> > I need something simple to start with.
> > Thanks in advance,
> > Borys Szefczyk
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France
e-mail: Alexander.Mitrushchenkov at univ-mlv.fr
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