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

[Peter Knowles]

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
> 
> 
> 
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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
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