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Keywords for density matrix, fock matrix
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Topic: Keywords for density matrix, fock matrix (Read 275 times)
Amin
Newbie
Posts: 3
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Keywords for density matrix, fock matrix
«
on:
June 08, 2023, 11:38:48 PM »
Hi there,
We just planned to make some interesting things from Turbomole, and are wondering if we can get the keywords for some important ingredients (like density matrix, and fock matrix exported in output).
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uwe
Global Moderator
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Posts: 547
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Re: Keywords for density matrix, fock matrix
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Reply #1 on:
June 10, 2023, 02:11:54 PM »
Hi,
t2aomix creates a nice output file which contains the overlap matrix in a readable form. But for the Fock matrix, only debug options are available which are neither documented nor helpful if you do not know the order of the printed matrix elements.
So if you want to do something interesting with Turbomole, you could ask for a (free) source code license by proposing a project or feature, see here:
https://www.turbomole.org/turbomole-community/
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Amin
Newbie
Posts: 3
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Re: Keywords for density matrix, fock matrix
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Reply #2 on:
June 22, 2023, 03:38:22 PM »
The overlap matrix you provided in aomix input is for cartesian basis sets, but the mos file provides coefficients for sphere basis sets.
I am wondering if we could extract both overlap and coefficient matrix from sphere basis sets?
Thanks
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Keywords for density matrix, fock matrix