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

H. -J. Werner werner at theochem.uni-stuttgart.de
Thu Nov 11 16:14:57 GMT 2004

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 
>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
>*** 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: werner at theochem.uni-stuttgart.de

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