[molpro-user] ZERO POINT ENERGY

[Peter Reinhardt]

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_______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user


-- 
      v  v  v  v  v  v  v  v  v  v  v  v  v  v  v  v  v  v  v  v  v
     >  Dr. Peter Reinhardt          |   Maître de Conférences     <
     >  Lab. Chimie Théorique        |        (HDR)                <
     >  Université P et M Curie      |   tour 12-13, 4e étage      <
     >  4 place Jussieu, case 137    |  Tél.: +33(0)1 44 27 9657   <
     >  F -- 75252 Paris, France     |  Fax.:               4117   <
     >                 email: Peter.Reinhardt at upmc.fr              <
     >       Web: http://www.lct.jussieu.fr/pagesperso/reinh       <
      ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^