{SPAM}? Re: {SPAM}? {SPAM}? Re: [molpro-user] Localize virtual orbitals

[Alexander Mitrushchenkov]

Hi,

You can explicitly specify the orbitals you want to localize, using GROUP 
directive. Please refer to the section 23.6.3 of the molpro manual. Of 
course, you should be careful about physical meaning of localized virtual 
orbitals. Please also note the LOCAO option, it is sometimes useful.

Cheers,

Sasha

On Friday 30 May 2008 02:19:51 you wrote:
> Hi,
> Thanks for your reply.
> The gaussian program suites can generate well localized virtual
> orbitals, but I do not know how gaussian can do this work. The US gamess
> only generate well localized occupied orbitals too.
> It is no too easier to figure out the active space for CAS calcuations
> without MOs virtualization tools.
> I am looking forward to some one giving some advices, how can I figure
> out the active space according to the MOs coefficients from HF
> calculations without pains.
> Best regards,
> ZZ
> On Thu, 29 May 2008 20:29:02 +0200 (CEST)
>
> "Peter Reinhardt" <reinh#xxx.xxx.fr> wrote:
> > Hi,
> > that is not so easy in Molpro, as it is completely orthogonal
> > to their procedures: the virtual space is spanned by projected
> > atomic orbitals, orthogonal to the occupied ones but not
> > orthogonal among themselves. So there is never a unique set of
> > localized virtual orbitals available.
> >
> > You may try to modify the occupation numbers and do a Boys
> > localization on the virtual ones, but that seems to give not a
> > good impression. You may use a Singles-CI to localize the virtual
> > space from a set of guess orbitals (A.Povill, J.Rubio, J.-P.Malrieu,
> > P.Reinhardt , ``Direct Determination of Localized Hartree-Fock
> > Orbitals as a step towards N scaling procedures'', J.Chem.Phys.,
> > 107 (1997) 10044-10050)
> >
> > Yours,
> >  P Reinhardt
> >
> > zhendong zhao wrote:
> > > Dear MolPro users,
> > >
> > > I am trying to localize MOs using below input:
> > >
> > > ***,Input file generated by gabedit;
> > > Memory,100,m;
> > > file,2,loc.wf,new
> > > Gprint,basis;       ! Print basis information
> > > Gprint,orbital;       ! Print orbitals in SCF and MCSCF
> > >
> > > geomtyp=xyz
> > > geometry={ANGSTROM;
> > > 15 ! number of atoms
> > > GeomXYZ
> > > ......
> > > }
> > > basis=6-31G(d,p);
> > > hf;
> > > orbital,2100.2;
> > > orbprint,1000;
> > > {locali,
> > > method,boys;
> > > noorder;
> > > occ,100;
> > > }
> > > put,molden,localize.molden
> > >
> > > Finally the occupied MOs are well localized (this is default), but
> > > the virtual MOs does not. What should I do to fully localize the
> > > virtual MOs and examize the virtural MOs easily?
> > > Appreciate your help.
> > >
> > > ZZ



-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Mécanique et Simulation Multi-échelles (MSME), FRE 3160 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at univ-mlv.fr
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