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

[Shachar Klaiman]

Dear Molpro users and developers,

Thank you for the advice. I eventually managed to find a simpler solution.
If orbprint is set then variables EPS1.....EPS8 are created (the number for
each irrep and each variable is actually a vector) and then one can display
these variables using show and modifying the default number of digits.


Thanks again.

Best,
Shachar


On Mon, Jun 10, 2013 at 11:44 AM, Tatiana Korona <tania at tiger.chem.uw.edu.pl
> wrote:

> 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 <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<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<http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html>
>>
>>
>>
>>
>>
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>>
>>
> Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/**staff/tania/index.html<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)
>
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