Dear list-users:
I feel like something of an idiot. A student contacted me about discrepancies
between CCSD(T) energies on an open-shell system between Gaussian and
MOLPRO.
OK, I figured, if she ran UCCSD(T) with Gaussian and RHF-UCCSD(T) with MOLPRO
--- 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
UCCSD(T) in ACES II.
Does anybody know what obscure program switch I am missing?
Thanks in advance
Gershom (Jan) Martin
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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: [EMAIL PROTECTED] 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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