[molpro-user] Reg: Help to print the molecular orbitals

[Peter Knowles]

It depends what you mean by 'print'.

If you wish to see the numerical coefficients of each basis function
contributing to each occupied orbital, then put
gprint,orbital
near the top of your input file.

If you wish to get the description of the orbitals in a form that can be
post-processed, then
put,molden,file.molden
or
put,xml,file.xml

If you wish to see 3-dimension contour plots of orbitals, then use Molden
with the construction above, or visit http://www.molpro.net/molproView

Peter


-----molpro-user-bounces at molpro.net wrote: -----

>To: molpro-user at molpro.net
>From: Ganga Periyasamy <Ganga.Periyasamy at ulg.ac.be>
>Sent by: molpro-user-bounces at molpro.net
>Date: 27/02/2009 13:53
>Subject: [molpro-user] Reg: Help to print the molecular orbitals
>
>Dear Molpro Users,
>
>
>I am new to Molpro.
>
>
>
>I am trying to print the orbitals and coefficients of the Slater
>determinant in the MC-SCF (multi) step from the record file for
>various
>excited states
>
>
>I tried to use the command print,orbitals. In the output it shows
>that
>the orbitals are saved in the files  2140.2., however i am not able
>to
>print the orbitals directly from the wfu file.
>
>How to print the details saved in the wfu file.
>
>
>
>Could you please kindly help me to print the orbitals and other
>details in the readable format from the WFU file.
>
>
>
>thanks in advance
>
>Ganga Periyasamy
>
>
>
>
>
>
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--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff
CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email
KnowlesPJ at Cardiff.ac.uk
WWW
http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html