[molpro-user] Adding projection opterators to 1-e Hamiltonian via MATROP?
Dr. Seth Olsen
s.olsen1 at uq.edu.au
Thu Mar 9 05:50:23 GMT 2006
I am interested in adding an orbital projection operator to a
one-electron hamiltonian, to project a certain orbital subspace from the
full calculation as in i.e H0=H0+(1.0e8)*|orb><orb| . I think that I
can do this with the OPRD command in MATROP in the following way (lets
say that I want to project orbital 10.1 in record 2100.2 out the
calculation by forming a projection operator and multiplying it by a
large number ):
Will this work?
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