Author Topic: Printing overlap/fock matrix  (Read 8940 times)

Molcasito

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Printing overlap/fock matrix
« on: July 10, 2008, 09:50:29 AM »

Hello All turbomole users,

I wonder if there is any option to print out the overlap matrix
and/or the fock matrix after the DSCF calculation has converged.

I have found this message, about the LCAO from gopan on 13 Dec 07
but it was not answered and my question is very similar

I have seen within the properties menu you can print the trace
of the overlap matrix. But I wonder if I missed something
$properties
    trace                              active

Many thanks,




christof.haettig

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Re: Printing overlap/fock matrix
« Reply #1 on: July 10, 2008, 11:00:13 PM »
In which basis would you like to see these matrices? For the MO basis both matrices are trivial after the SCF iterations are converged...
« Last Edit: July 13, 2008, 09:54:44 PM by christof.haettig »

Molcasito

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Re: Printing overlap/fock matrix
« Reply #2 on: July 11, 2008, 09:07:36 AM »
Hello,

Yes, I would lke to see them, and my question is related to
any option for printing them directly, which I can not find in the manual.

Many thanks,
M.

Molcasito

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Re: Printing overlap/fock matrix
« Reply #3 on: July 11, 2008, 04:20:57 PM »
Hello!

I have seen the following option

 $scfdebug
    debug 1

prints the fock matrix, for every SCF iteration
That is what I am looking for.....

Is any other hidden option, that I can use to print the overlap matrix as well.

Progressing...
M.