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Re^2: Coulomb integrals in the basis of molecular orbitals

Dmitry
dmitry.ryndyk@physik.uni-regensburg.de


Hallo,

I need matrix elements of the Coulomb operator $1/|r-r'|$ for 4 arbitrary molecular wave functions.

In the moment I can calculate Coulomb and exchange integrals for 2 arbitrary functions using localization run with "local=ruednbrg", but possibly it is easier way.

Sincerely,
Dmitry


On Sat Dec 11 '10 8:01pm, Alex Granovsky wrote
----------------------------------------------
>Hi,

>do you need the transformed two-electron integrals or rather
>matrix elements of the Coulomb operator?

>Regards,
>Alex Granovsky

>On Sat Dec 11 '10 10:16am, Dmitry wrote
>---------------------------------------
>>Please, suggest how one can calculate the Coulomb integrals in the basis of arbitrary set of molecular orbitals, given in $vec group?


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