fock matrix

[andanian]

Dear Dalton Community:

I need to obtain of last Fock matrix from SCF in the DALTON. Can someone help me, please?

Thanks

[hjaaj]

Not understood. In what way do you need to obtain it? Anyway, the Fock matrix is written in binary form to the SIRIFC file when the SCF is converged, and it is read back from this file in e.g. the **RESPONS module if response properties have been requested in input.

[andanian]

Hi, Hans Jørgen

I apologize by my English. Thanks for your answer, I need to print of Fock Matrix.

My dal:

**DALTON
.RUN WAVE FUNCTIONS
.RUN RESPONSE
**INTEGRALS
.KINENE
**WAVE FUNCTIONS
.HF
**RESPONS
.PROPAV
KINENERG
*END OF

Have nice day!

[hjaaj]

Bur the last Fock matrix in MO basis for closed shell HF is a diagonal matrix with the orbital energies.

[andanian]

what I really need is to print the Fock matrix of the atomic orbital, before the construction of MO matrix

[hjaaj]

There is no option to print the Fock matrix in AO basis in the SCF section.