[molpro-user] Setting the energy put, xyz writes to the xyz file
KnowlesPJ at cardiff.ac.uk
Mon Nov 6 21:54:12 CET 2017
Yes, this needs Molpro version 2015.1.8 or higher; there was a problem that has now been fixed.
> On 6 Nov 2017, at 18:09, Tibor Győri <tiborgyri at gmail.com> wrote:
> 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:
> > 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
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> > Molpro-user at molpro.net
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> 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
> Ysgrifennwch ataf yn Gymraeg neu Saesneg
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
Ysgrifennwch ataf yn Gymraeg neu Saesneg
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