[molpro-user] Overlap integrals

Gerald Knizia knizia at theochem.uni-stuttgart.de
Fri Jan 14 08:06:24 GMT 2011

On Thursday 13 January 2011 19:09, Ulises Miranda wrote:
> I am trying to obtain the value of the overlap integrals for 3d orbitals.
> In the manual the chapter "Properties and expectation values" does not
> mention about how to get the value of S.

That's because S is not an operator/observable.

> Could you, please, help me on 
> this? Is it possible to get this value in the output of single point
> calculations? Thank you in advance.

This can be done with the matrop program (see manual under "Matrix 
operations"). Try:


unfortunately the matrices are not output in a particularly 
human-reader-friendly format, so you'd need to look up the meaning of the 
rows/columns in the output of the basis printout.
Gerald Knizia

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