[molpro-user] Overlap integrals
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
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.
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