Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^4: Coulomb integrals in the basis of molecular orbitals

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


Hi,

Thank you for the answer. Unfortunately, I supposed something like that.

I need two-electron integrals only for a part of molecular orbitals, in some cases only for several, but all 2-e integrals in AO basis are necessary to calculate it. The easier way will be to find real-space molecular orbitals and  calculate Coulomb integral directly for that.

Best,
Dmitry

On Mon Dec 13 '10 9:43pm, Alex Granovsky wrote
----------------------------------------------
>Hi,

>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.

>Regards,
>Alex Granovsky
>
>
>On Sat Dec 11 '10 8:32pm, Dmitry wrote
>--------------------------------------
>>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?


[ Previous ] [ Next ] [ Index ]           Mon Dec 13 '10 11:30pm
[ Reply ] [ Edit ] [ Delete ]           This message read 787 times