[molpro-user] t1/d1 diag value

Li Jun lijun830416 at 163.com
Tue Sep 13 23:11:46 BST 2011

Dear all:
    I am using the molpro 2010.1 version for uccsd(t)-f12 calculations. I am confused about the t1 or d1 diagnostic values. According to my experience, t1 diag can be reviewed as a criterion to determine how well the wavefunction is described by single-reference determinants. The 0.044 was suggested for open shell systems in JPCA-2000-114-9823. However, in Lee's paper, CPL- 2003-372-362,  t1 and d1 diagnostic, and t1/d ratio, were all recommended. Well, actually, it is still an open problem. Does anyone share some experience on this issue?
    Also, if not convergent in ccsd(t), the results with NOCHECK option are reliable?
Li Jun
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20110914/51a691f4/attachment.html>

More information about the Molpro-user mailing list