[molpro-user] printing scf orbital energies with more digits

[Tatiana Korona]

You can also modify Peter's code by adding e.g.

show[e20.10],e31

Then you will have the variable e31 in the format you like (here E20.10).

Tatiana

On Sun, 9 Jun 2013, Peter Knowles wrote:

> Perhaps the following could help. You can either see the orbital energies to 8 decimals, or else put selected energies into variables for subsequent processing or formatting.
>
> Peter
>
> geometry={o;h,o,r;h,o,r,h,theta}
> r=1 angstrom, theta=104
> gprint,orbital
> rhf
> {matrop
> load,orb
> load,fock
> tran,fmo,fock,orb
> !print,fmo
> prid,fmo
> elem,e31,fmo,3.1,3.1
> }
> show,e31
>
> On 9 Jun 2013, at 08:46, Shachar Klaiman <shachar.klaiman at pci.uni-heidelberg.de> wrote:
>
>> Dear Molpro users and developers,
>>
>> Does anyone know how can I print the scf orbital energies with more digits than the default Gprint orben gives?
>>
>> Is there some variable that holds them so I can use show?
>>
>> Best,
>> Shachar
>> _______________________________________________
>> 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 74805 Email KnowlesPJ at Cardiff.ac.uk
> WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
>
>
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)