output of two-particle (coulomb) -integrals

H. -J. Werner werner at theochem.uni-stuttgart.de
Tue Dec 9 13:26:22 GMT 2003

This is not possible. It would involve a 4-index transformation,
but this is only implemented for the special cases needed for
the energy calculation.
H.-J. Werner

On Die, 09 Dez 2003, Michael Vogel wrote:

>Does anybody know how to calculate and print some of the general 
>                             < a b | c d >
>consisting of four orbitals (e.g. natural orbitals) in Molpro?
>The documentation does not yield information about this or I did
>not find the answer. The Matrop- and Properties-packets seem not to contain
>this feature.
>If anybody knows this, please help!
>Many thanks,
>M. Vogel

Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de

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