[molpro-user] how to get out the MO integrals?

[Peter Knowles]

Yes, this can be done; here's an example:

geometry={b;h,b,2.1}
rhf
{casscf;wf,6,1;state,2;wf,6,2;wf,6,3;wf,6,4}
{fci;occ,4,1,1;dump}

then look for file FCIDUMP in the scratch directory. If you want the  
integrals involving virtual orbitals as well, just omit the occ  
command.  The data format should be obvious, but is defined in http:// 
dx.doi.org/10.1016/0010-4655(89)90033-7

Peter

On 31 Jan 2007, at 17:20, Dongxia Ma wrote:

> Dear molpro users,
>
> I'm trying to use the MO integrals of state-averaged MCSCF from  
> MOLPRO in our own program. I know how to print out the 2-electron  
> AO integrals but don't know how to save/load/print/use the MO  
> integrals. Can anyone give any suggestion? Thanx in advance.
>
> Dongxia

--
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/ 
staff/knowles.html