ccsd(t) memory dependence

Harding, Lawrence B. Harding at
Thu Nov 7 20:36:28 GMT 2002

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: harding at
phone: 630-252-3591
fax: 630-252-9292

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