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.
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
>If anybody knows this, please help!
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
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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