Dear Dalton Community:
I need to obtain of last Fock matrix from SCF in the DALTON. Can someone help me, please?
Thanks
fock matrix
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- Posts: 334
- 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
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.
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- 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
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!
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!
-
- Posts: 334
- 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
Bur the last Fock matrix in MO basis for closed shell HF is a diagonal matrix with the orbital energies.
-
- 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
what I really need is to print the Fock matrix of the atomic orbital, before the construction of MO matrix
-
- Posts: 334
- 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
There is no option to print the Fock matrix in AO basis in the SCF section.
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