I have run the same ccsd(t) calculation twice once with memory set to 50
and once with memory set to 60 (both times with version 2002.3).
Although the hf and ccsd energies from these runs are identical, the
ccsd(t) energies differ by 0.0015 h. I believe the result from the larger memory run to be correct. Has anyone else had this experience
or can anyone suggest what might be going wrong?
--
Lawrence B. Harding
Chemistry Division
Argonne National Laboratory
Argonne, IL 60439
email: [EMAIL PROTECTED]
phone: 630-252-3591
fax: 630-252-9292
