[molpro-user] ZERO POINT ENERGY

[Martin Spenke]

Dear Peter, 
The well-defined problem is that the transition structure on an enthalpy surface lacks vibrational energy. The usual calculated PES is thus physically an unrealistic surface, therefore the whole PES (namely each point) should be vibrationallycorrected, not only for minimum points but for all.
I guess i have to calculate for every single point on a full optimized PES,ZPEs and add it to electronic energies afterwards to accomplish the physically realistic one.
BestsMartin 
 

     Peter Reinhardt <Peter.Reinhardt at upmc.fr> schrieb am 10:31 Dienstag, 30.Dezember 2014:
   

 Dear Martin,
I'm not sure whether this is a well-defined problem as the zero-point
energy applies to the minimum around which the PES is expanded in a
quadratic form. ZPE concerns the nuclear motion, not the electronic problem.

Yours,
  Peter

Martin Spenke wrote:
> Dear all, 
> Is it with molpro possible to calculate PES with the inclusion of zero
> point motion corrections to the energy points of the surface at mrci
> level?If yes, what is the keyword for this ?
> BestsMartin_______________________________________________
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