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

[zhendong zhao]

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
> >
> 
>