I have a question about the currently implemented D1 diagnostic in the ricc2 module.
The manual states that it is implemented as described in
C. L. Janssen; I. M. B. Nielsen. New diagnostics for coupled-cluster and
Møller-Plesset perturbation theory. Chem. Phys. Lett., 290(4–6), 423, (1998)
, which is clearly a labelled a diagnostic for closed-shell systems.
Further investigation brought up
L.Leininger et al. A new diagnostic for open-shell coupled-cluster theory.
Chem. Phys. Lett., 328, 431-436 (2000)
where a D1 diagnostic similar to the one discussed above for ROCCSD is proposed, and
T.J. Lee, Comparison of the T1 asnd D1 diagnostics for electronic structure theory:
a new definition for the open-shell D1 diagnostic. Chem. Phys. Lett., 372, 362-367 (2003)
where it is argued that the definition of the D1(ROCCSD) diagnostic of Leininger et al.
is arbitrary.
As only the first paper is cited within TM, I wonder how the D1 diagnostic for CC2 calculations based on UHF WF's
is implemented and wether it can be used to evaluate the quality of my calculations.
Regards,
Stephan.