[molpro-user] Setting the energy put, xyz writes to the xyz file

[Tibor Győri]

This is exactly what I tried the first time, and it does not work for me.
PUT,XYZ seems to always write the energy from the last calculation,
regardless what *energy* contains (see attached output files, the xyz file
contains the original RHF energy)
Something must has changed since the 2015.1 binary was released, maybe
fixing another bug fixed this issue as well?

Tibor Győri


2017-11-06 8:03 GMT+01:00 Peter Knowles <KnowlesPJ at cardiff.ac.uk>:

> The following works for me, with Molpro 2015:
>
> geometry={He};rhf;energy=44;put,xyz,he.xyz
>
> Peter
>
> > On 3 Nov 2017, at 13:55, Tibor Győri <tiborgyri at gmail.com> wrote:
> >
> > Dear Molpro users,
> >
> > is there any way to change the energy value written by put,xyz?
> > I am running composite energy calculations, and for purposes of
> interfacing with other programs, being able to write the composite energy
> to an xyz file would be highly desirable.
> >
> > I have tried setting the ENERGY variable to the composite energy, but
> put,xyz seems to ignore that, and use some other variable.
> >
> > Tibor Győri
> > MSc student
> > University of Szeged
> >
> >
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
> --
> Prof. Peter J. Knowles
> School of Chemistry, Cardiff University, Main Building, Park Place,
> Cardiff CF10 3AT, UK
> Telephone: +44 29 208 79182
> Email: KnowlesPJ at Cardiff.ac.uk
>
> Yr Athro Peter J. Knowles
> Yr Ysgol Cemeg, Prifysgol Caerdydd,
> Prif Adeilad, Plas y Parc
> Caerdydd CF10 3AT, DU
> Ffôn: +44 2920 879182
> Ebost: KnowlesPJ at Caerdydd.ac.uk
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