[molpro-user] Localize virtual orbitals

zhendong zhao zzhao at olemiss.edu
Thu May 29 17:39:38 BST 2008


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



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