UHF-UCCSD dies not exist in Molpro at all!! Sorry if it does not give an error message. We will add this immediately. H.-J. Werner On Do, 11 Nov 2004, Gershom Martin wrote:
>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 >-------------------------------------------------------------------- >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 >-------------------------------------------------------------------- >*** Better, cheaper, faster --- pick any two. (Engineering maxim) ** >-------------------------------------------------------------------- -- Prof. Hans-Joachim Werner Institute for Theoretical Chemistry University of Stuttgart Pfaffenwaldring 55 D-70569 Stuttgart, Germany Tel.: (0049) 711 / 685 4400 Fax.: (0049) 711 / 685 4442 e-mail: [EMAIL PROTECTED]
