Brueckner orbitals (fwd)

Wed Sep 26 11:53:33 BST 2001

It will work for MP2 and QCISD as well, i.e., for all methods for which a density
is available. CCSD will follow soon.
H.-J. Werner
Forwarded message:

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> Date: Wed, 26 Sep 2001 11:45:01 +0300 (EET DST)
> From: John Kerkines <jkerkin at cc.uoa.gr>
> To: molpro-user <molpro-user at tcpc3.bham.ac.uk>
> Subject: RE: Brueckner orbitals
> In-Reply-To: <200109251410.QAA16794 at tc2.theochem.uni-stuttgart.de>
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> 
> 
> On Tue, 25 Sep 2001, H.-J. Werner wrote:
> 
> > This is to inform you that in the upcoming version 2001.1 the 
> > first-order density matrices will be available for MP2 and QCISD
> > and can be in dump records as usual. The same is true
> > for the corresponding natural orbitals. I am sorry, but 
> > this feature is not and will not be available in 2000.1.
> > 
> > Following your note, I will also modify the program to store
> > the Brueckner orbitals in a dump record. However, I do not
> > believe that it is a correct appraoch to use the Brueckner
> > orbitals to produce a density matrix. The correct effective
> > densities require to perform CPHF and CPCC calculations in order
> > to compute the response of the orbitals and amplitudes. This
> > is rather complicated stuff and unfortunately not so quick
> > to implement for all methods (CCSD, MP3 and MP4 are under way).
> 
> Will the 2001.1 version support relativistic corrections (perturbational)
> for other methods apart from SCF, CASSCF, CISD and MRCI?
> 
> John Kerkines
> 
> 

--
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Tel: (0049) 711 / 685 4400
Fax: (0049) 711 / 685 4442
email: werner at theochem.uni-stuttgart.de