It was suggested a few years back in an email by Anthony Scott that the CCSD T1 Diagnostic reported by Molpro may be incorrect for open-shell systems.
Dylan Jayatilaka and Tim Lee derived a T1 diagnostic for open-shell cases in JCP V98 p9734 1993, and since then, an improved D1/D2 diagnostic has been created, published by Neilsen and Janssen in CPL V310 p568 1999 and CPL V290 p423 1998 for closed-shell systems and by Leininger et al. for open-shell systems in CPL V328 p431 2000. Tim Lee has since shown a relationship (CPL v372 p362 2003) between the different types of diagnostics and suggested that using both the D1 and T1 diagnostic is the most informative. In our lab, we've seen that the values of individual T1 and T2 amplitudes themselves are useful in determining how well CCSD is performing. Psi 3.2 and ACESII print individual amplitudes by default and Psi now prints both the updated T1 and the D1 diagnostics. Is there any chance of molpro updating in this area? -------------------------------------------------------------------- Nathan DeYonker | phone: 706 542-7737 Ctr. for Comp. Chemistry | fax: 706 542-0406 University of Georgia | e-mail: [EMAIL PROTECTED] Athens, GA 30602-2556 | http://www.ccc.uga.edu --------------------------------------------------------------------
