fock matrix

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andanian
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fock matrix

Post by andanian » 18 Jun 2019, 02:54

Dear Dalton Community:

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

Thanks

hjaaj
Posts: 313
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
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Re: fock matrix

Post by hjaaj » 18 Jun 2019, 09:51

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
Posts: 3
Joined: 15 Apr 2019, 14:57
First name(s): andy
Middle name(s): danian
Last name(s): zapata escobar
Affiliation: CONNICET
Country: Argentina

Re: fock matrix

Post by andanian » 18 Jun 2019, 15:33

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
Posts: 313
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: fock matrix

Post by hjaaj » 18 Jun 2019, 21:16

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

andanian
Posts: 3
Joined: 15 Apr 2019, 14:57
First name(s): andy
Middle name(s): danian
Last name(s): zapata escobar
Affiliation: CONNICET
Country: Argentina

Re: fock matrix

Post by andanian » 18 Jun 2019, 22:03

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

hjaaj
Posts: 313
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: fock matrix

Post by hjaaj » 25 Jun 2019, 08:31

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

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