[molpro-user] How to generate modified virtual orbitals (MVOs)

[Andreas Hesselmann]

You can use Local Hartree-Fock (LHF) for this,
see: Della-Sala,Görling, J. Chem. Phys. 115 (2001) 5718.
It is an approximate OEP method which localises
the nonlocal exchange potential and thus yields
bound virtual (Rydberg) orbitals. 
A corresponding input in Molpro looks like
this:

{hf; save,2100.2}
{lhf,orb=2100.2}

for a single TLHF calculation, or

ks,lhf

for a selfconsistent LHF calculation.

(See also testjobs
h2o_lhf.test, testjobs/h2o_tlhf.test
or with density fitting:
testjobs/h2o_df-tlhf1/2.test)

Wishes,
Andreas