[molpro-user] MEP calculations - basic questions
szefczyk at cartman.ch.pwr.wroc.pl
Tue Jun 28 14:42:23 BST 2011
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 The manual is outdated;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?
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
> Molpro-user mailing list
> Molpro-user at molpro.net
Molecular Modelling & Quantum Chemistry Group,
Institute of Physical & Theoretical Chemistry,
Wroclaw University of Technology
More information about the Molpro-user