Author Topic: prinitng fock, density and overlap matrices  (Read 1148 times)


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prinitng fock, density and overlap matrices
« on: June 30, 2019, 09:01:29 am »
Apparently during DSCF above matrices are computed.

Following info appears in DSCF output:
Code: [Select]
density matrices ---> file = dens
 fock matrices ---> file = fock
But as I haven't see any additional files I assume these are binary scratch only.

I tried to search through Manual but except remarks like:
To accelerate local hybrid calculations, the analytical integrals for exact exchange
 are screened using the overlap and the density matrix
I couldn't find anything.

Is there any way to print them in some text format to log- or an external-file?

best regards,
« Last Edit: July 18, 2019, 03:55:35 pm by KrisR »


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Re: prinitng fock, density and overlap matrices
« Reply #1 on: June 30, 2019, 08:34:23 pm »

there is an undocumented keyword which prints some of the matrices, but since it is undocumented you need to contact the Turbomole Support Team to find out how to do it  ;)