### Modifying SCF integrals

Posted:

**07 Oct 2019, 19:36**Dear Dalton Community,

My name is Vsevolod, nice to meet you. I am interested in variation of electron mass and electron charge constants to observe any structural changes of some selected compounds. For that, I need to modify 1- and 2-electron integrals of SCF procedure and need some help on this way.

If not mistaken, I have already found 1-electron potential (POTINT) and kinetic energy (KININT) integrals in DALTON/abacus/her1int.F.

However, I am still struggling with 2-electron Vee term (Coloumb and Exchange) and Vnn term as average of nuclear repulsion.

Could you please help me find those integrals in the source code?

Or, if it is easier, to show how to modify respective 1- and 2-electron parts of the Fock matrices.

Thank you,

Seva

My name is Vsevolod, nice to meet you. I am interested in variation of electron mass and electron charge constants to observe any structural changes of some selected compounds. For that, I need to modify 1- and 2-electron integrals of SCF procedure and need some help on this way.

If not mistaken, I have already found 1-electron potential (POTINT) and kinetic energy (KININT) integrals in DALTON/abacus/her1int.F.

However, I am still struggling with 2-electron Vee term (Coloumb and Exchange) and Vnn term as average of nuclear repulsion.

Could you please help me find those integrals in the source code?

Or, if it is easier, to show how to modify respective 1- and 2-electron parts of the Fock matrices.

Thank you,

Seva