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Author Topic: D2 diagnostic in CC2  (Read 6327 times)

evgeniy

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D2 diagnostic in CC2
« on: January 12, 2011, 05:08:27 PM »
Hello everybody,

Just a short question: the D2 diagnostic for CC2 doesn't seem to be
calculated by default. How can one switch its evaluation on? Thanks!

Best,
Evgeniy
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christof.haettig

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Re: D2 diagnostic in CC2
« Reply #1 on: January 20, 2011, 02:10:59 PM »
it requires that the flag $D2-diagnostic is set in combination with calculation of ground state properties (or a ground state gradient), see remark in the respective section of the manual.

Christof
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mradon

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Re: D2 diagnostic in CC2
« Reply #2 on: January 06, 2012, 01:58:20 PM »
Hello,

Is it possible to obtain D2 diagnostic at CCSD (not just CC2)รพ level?
It does not seem to be printed even if I put the `$D2-diagnostic' keyword in my control file.

best regards, M.R.
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Mariusz Radon, Ph.D., D.Sc.
Associate Professor
Faculty of Chemistry, Jagiellonian University, Krakow, Poland
E-mail: mradon@chemia.uj.edu.pl (mariusz.radon@uj.edu.pl)
Web: https://tungsten.ch.uj.edu.pl/~mradon
ORCID: https://orcid.org/0000-0002-1901-8521
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