TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: evgeniy on January 12, 2011, 05:08:27 PM

Title: D2 diagnostic in CC2
Post by: evgeniy 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

Title: Re: D2 diagnostic in CC2
Post by: christof.haettig 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

Title: Re: D2 diagnostic in CC2
Post by: mradon 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.