[molpro-user] UCCSD(T): MOLPRO vs. Gaussian

Gershom Martin (Jan M.L.) comartin at wicc.weizmann.ac.il
Thu Nov 11 15:24:13 GMT 2004

Dear list-users:

I feel like something of an idiot. A student contacted me about 
between CCSD(T) energies on an open-shell system between Gaussian and

OK, I figured, if she ran UCCSD(T) with Gaussian and  RHF-UCCSD(T) with 
--- of course the numbers will be different.

Then I discovered that UHF-UCCSD(T) in MOLPRO does NOT yield the same
results as UCCSD(T) Gaussian 03 --- the MOLPRO energies are 
systematically more negative.
UCCSD(T) in Gaussian 03 agrees to all relevant decimal places with

Does anybody know what obscure program switch I am missing?

Thanks in advance
Gershom (Jan) Martin
prof. Gershom (Jan M.L.) Martin      Computational Quantum Chemistry
     Department of Organic Chemistry/Kimmelman Building, Room 252
       Weizmann Institute of Science/IL-76100 Rechovot/ISRAEL
Email:       comartin at wicc.weizmann.ac.il      Phone: +972(8)9342533
Web site:  http://theochem.weizmann.ac.il/       FAX: +972(8)9344142
Skype ID: comartin                        Direct FAX: +972(8)9342621
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