From owner-chemistry@ccl.net Fri Oct  5 04:14:01 2012
From: "Robert W. Gora robert.gora[#]pwr.wroc.pl" <owner-chemistry_+_server.ccl.net>
To: CCL
Subject: CCL: [CCL] Resonance energy
Message-Id: <-47722-121005040436-26757-KVxv/chnu9XZDecI+fRKAw_+_server.ccl.net>
X-Original-From: "Robert W. Gora" <robert.gora-,-pwr.wroc.pl>
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Date: Fri, 05 Oct 2012 10:04:27 +0200 (CEST)
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Sent to CCL by: "Robert W. Gora" [robert.gora!^!pwr.wroc.pl]
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>> This is particularly easy in CASVB or SCVB implemented in VB2000 (the
>> two methods are in fact equivalent).
>
> This is not correct. First, however, I have to point out that the term
> "CASVB" means different things to different people. CASVB implemented in
> MOLCAS and MOLPRO by David Cooper is indeed identical to SCVB. It is
> obtained by projecting out a SCVB function from a CASSCF wave function,
> either using an overlap criteria or an energy minimisation criteria.

Naturally I meant Coper's CASVB being virtually identical to SCVB. Actually
nowadays one can use this code to perform also fully variational CASVB
calculations by optimizing SCVB complement which is indeed equivalent to SCVB.

Could you provide us with a couple of references to CASVB as implemented in
VB2000?

Best,
Robert

--
Robert W. Góra, Theoretical Chemistry Group, ICHFiT, WUT [http://zcht.info]
[http://www.researchgate.net/profile/Robert_Gora]
[http://www.researcherid.com/rid/B-3919-2010]

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