[molpro-user] 2e Integrals
Peter Knowles
KnowlesPJ at Cardiff.ac.uk
Tue Apr 12 08:29:38 BST 2005
Try the following:
geometry={nosym;he} ! or whatever you like
int;spri,2
Note that the integrals are multiplied by a factor of 0.5 for each of
the 3 possible permuational symmetry elements: (ij|kl) i.eq.j or k.eq.l
or ij.eq.kl, so the integrals that are printed need multiplying by 1, 2
4 or 8 as appropriate.
The format of the integrals with symmetry is a little more complicated,
but maybe you can figure it out through appropriate comparison.
If you don't like the print format, and have source code, then you
should go to src/sort/aosortv.f, subroutine printints.
Peter Knowles
Ben Robinson wrote:
> Hello,
>
> My name is Ben Robinson and I work in the theoretical chemical physics group
> of Shaul Mukamel here at the University of California at Irvine. I recently
> acquired an evaluation copy of MOLPRO and have a technical question
> pertaining to my specific requirements.
>
> I need to obtain the 2 electron integrals of the Coulomb type for further
> calculations by my program. I know how to save file 1 and file 2 but these
> files are readable only by MOLPRO. I also noticed many print options for 1
> electron quantities but not for 2 electron quantities.
>
> How can I print/load/use the 2 electron integrals for a molecule? I need
> them in the atomic orbital basis set. This will only be an N squared
> matrix.
>
> Thank you for your assistance,
>
> Ben Robinson
> UCI
>
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