[molpro-user] ZERO POINT ENERGY

[Lee E.P.F.]

Dear Martin,

As Bin has mentioned, POLYRATE by Truhlar can do extrapolation/interpolation of vib. modes along the IRC (VMEP) to give VaG (=VMEP + ZPE). 

Best Wishes,
Edmond Lee

________________________________________
From: Molpro-user [molpro-user-bounces at molpro.net] on behalf of Martin Spenke [martinspenke at yahoo.de]
Sent: 01 January 2015 04:03
To: berger at chem.helsinki.fi
Cc: Molpro-user at molpro.net
Subject: Re: [molpro-user] ZERO POINT ENERGY

Dear Kirk,

Yes, indeed it does not make sense to compute ZPEs
for the whole PES but it does along IRC if one for instance
projects out the non-zero gradients.

Thanks to all contributors and wish you all a great year.
Martin




"berger at chem.helsinki.fi" <berger at chem.helsinki.fi> schrieb am 0:32 Donnerstag, 1.Januar 2015:


Hi Martin,
sounds interesting. What is going to happen at points containing degrees
of freedom of negative curvature? The "vibration" gets an unbound
dissipation, how would you account for the contributions of those to the
ZPE?
best
  Raphael

> Dear Peter,Â
> 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.
> BestsMartinÂ
>
>
>      Peter Reinhardt <Peter.Reinhardt at upmc.fr<mailto: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,
> Â  Peter
>
> Martin Spenke wrote:
>> Dear all,Â
>> 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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