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Date: Wed, 20 Jul 2005 17:24:08 -0700
From: "DeJong, Wibe A" <Wibe.DeJong@pnl.gov>
Subject: RE: ROHF coupling coefficients?
To: Grigory Shamov <shamov@cc.umanitoba.ca>, nwchem-users@emsl.pnl.gov
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Grigory,

No, vector coupling coeffients cannot be specified. If any multiplicity
other than a singlet is requested a high-spin, spin-restricted ROHF
calculation will be performed.

Thanks,

Bert de Jong, Ph.D.  Senior Research Scientist
MSCF Visualization and User Services Group
Environmental Molecular Science Laboratory
Pacific Northwest National Laboratory
P.O. Box 999, Mail Stop K8-91
Richland, WA 99352

Phone: (509) 376-5290 Email: bert.dejong@pnl.gov
Fax: (509) 376-0420     Room: EMSL 1371
Web: http://mscf.emsl.pnl.gov



-----Original Message-----
From: owner-nwchem-developers@emsl.pnl.gov
[mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Grigory
Shamov
Sent: Wednesday, July 20, 2005 2:57 PM
To: nwchem-users@emsl.pnl.gov
Subject: ROHF coupling coefficients?

Hi All, 

There is a ROHF SCF option in the NWChem program. Is it possible to
specify vector coupling coefficients for it? If yes, could someone
advice how to do it?

Thank you!

--
Grigory Shamov
Postdoc, University of Manitiba
Winnipeg MB Canada
mailto:
gas5x@bancorp.ru
shamov@cc.umanitoba.ca