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Re^3: Coulomb integrals in the basis of molecular orbitals

Alex Granovsky


what you need are the so-called transformed two-electron integrals.
They are obtained as result of four-index transformation of
2-e integrals in AO basis. Do you need them all at once?
They are typically stored in binary files in packed form,
so there is no easy way to get them printed out, esp. for
large molecules.

Alex Granovsky

On Sat Dec 11 '10 8:32pm, Dmitry wrote

>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.

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

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

>>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?

[ This message was edited on Mon Dec 13 '10 at 9:43pm by the author ]

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