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

[Peter Knowles]

If you have multiple orbital records, PUT will by default use the last one
that was written. This behaviour can be overridden by the ORBITAL
subcommand of PUT. See example below, and the manual section 4.11.

Peter

geometry={b;h,b,2}
rhf
{mcscf;state,2;natorb,5001.2;local,5000.2}
{put,molden,bh.molden;orbital,5000.2}
{put,molden,bh.molden;orbital,5001.2}
{put,xml,bh.xml;orbital,5000.2}
{put,xml,bh.xml;orbital,5001.2}
~

--
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

-----ganga.periyasamy at gmail.com wrote: -----

To: Peter Knowles <KnowlesPJ at cardiff.ac.uk>
From: Ganga Periyasamy <Ganga.Periyasamy at ulg.ac.be>
Sent by: ganga.periyasamy at gmail.com
Date: 02/03/2009 06:36
Subject: Re: [molpro-user] Reg: Help to print the molecular orbitals

Dear Sir,

Thank you very much for your valuable reply. Actually i tried to print
the orbitals for each excited state (State 1.1, state 1.2, state 1.3
etc), in mcscf calculations..
i used orbitals, print as described in the manual..

in the output i found that the orbitals for each excited state is
dumped in the file 4010.2 ...etc. But dont know how to save the
orbitals for each exited state in the molden or XML format.


Thank you
Ganga


On Mon, Mar 2, 2009 at 7:14 AM, Peter Knowles <KnowlesPJ at cardiff.ac.uk>
wrote:
> 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
>>
>>
>>
>>
>>
>>
>>_______________________________________________
>>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 29208 79182 Fax: +44 2920874030 Email
> KnowlesPJ at Cardiff.ac.uk
> WWW
>
http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
>
>