[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


Hi Molpro-Users,

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 ):

matrop
set,fac,1.0e8
load,allorbitals,orb,2100.2
load,oeham,h0
oprd,projector,allorbitals,10.1,10.1,fac
add,newoeham,projector,oeham
save,newoeham,1210.1,h0

Will this work?
Cheers,

Seth



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