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

[Peter Knowles]

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
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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 74805 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html