TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: mradon on July 26, 2011, 03:04:32 PM

Title: suggestion: a new diagnostic in CCSD
Post by: mradon on July 26, 2011, 03:04:32 PM

Dear Turbomole Developers,
May I suggest to print in ricc2 (at the end of CCSD) the largest double-substitution amplitude as yet another diagnostic of multireference character ?  To make it clear, I mean the following quantity:
max|t₂| := max_ij,ab|t_ij^ab|.
Surely, I am aware that max |t₂| is not orbital-rotation invariant and that the D2 diagnostic is possibly better founded from a theoretical standpoint. Nonetheless, for making comparisons with the literature, it would be very convenient to have max |t₂| as well. I guess, this diagnostic would be also pretty straightforward to implement.

Title: Re: suggestion: a new diagnostic in CCSD
Post by: christof.haettig on August 11, 2011, 05:56:54 PM

There are no plans to print such quantities for canonical orbitals. Quantities which are not orbital-invariant are only meaningful in a localized basis set.
Christof