[molpro-user] MEP calculations - basic questions

Evgeniy Gromov Evgeniy.Gromov at pci.uni-heidelberg.de
Wed Jun 29 08:32:34 BST 2011

Everything you wrote seems to be the case; I tried to use
slapaf in molpro a while ago but did not succeed in making it run.
Maybe the developers will pay attention to this problem ...

Best regards,

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 The manual is outdated;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
>> -- 
>>   Molecular Modelling & Quantum Chemistry Group,
>>   Institute of Physical & Theoretical Chemistry,
>>   Wroclaw University of Technology
>>   http://ichfit.ch.pwr.wroc.pl/people/szefczyk
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
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Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de

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