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Author Topic: D2 diagnostic in CC2  (Read 1331 times)
evgeniy
Full Member
***
Posts: 63
« 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
Global Moderator
Sr. Member
*****
Posts: 182
« 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
Newbie
*
Posts: 5
« Reply #2 on: January 06, 2012, 01:58:20 PM »
Hello,

Is it possible to obtain D2 diagnostic at CCSD (not just CC2)þ 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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