[molpro-user] MEP calculation

Borys Szefczyk szefczyk at cartman.ch.pwr.wroc.pl
Mon Dec 26 07:49:52 GMT 2011

Dear youqing yu,

the short answer is: No. Have a look at the archives, several
people have tried and failed already:



On Mon, Dec 26, 2011 at 11:01:26AM +0800, yuyq at iccas.ac.cn wrote:
> Dear MOLPRO users,
>   I am trying to calculate MEP at the CASSCF level with MOLPRO2010. The MOLPRO manual indicates that the MEP calclation with slapaf can be performed. It seems from  manual that the MEP calculation with slapaf should be combined with the optimization under constraint of radius of sphere. But an option for setting the radius constraint in optimization can not be found in manual. Is it possible to calculate MEP by using slapaf in MOLPRO2010?
> Best regards,
> youqing yu
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  Molecular Modelling & Quantum Chemistry Group,
  Institute of Physical & Theoretical Chemistry,
  Wroclaw University of Technology

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