[molpro-user] State averaging

[Stephen Harrison]

Dear Mailing list,

I am currently using MATROP in order to state average the orbitals
produced by 4 MRCI calculations. I just wanted to check a couple of
things:

1. Does using this method (e.g. NewOrbs = 1/4*MRCI1 + 1/4*MRCI2 + 1/4MRCI3
+ 1/4*MRCI4) produce the correct set of orbitals? From my understanding I
believe that state averaging comes from the manipulation of the density
matrices of each orbital set?

2. Is there then a way to feed the state averaged orbitals back into a new
MRCI calculation? (Obviously it won't be perfect results as the orbitals
are no longer optimised for one state in particular).

Thanks very much indeed,
Stephen, UCL


-- 
Stephen Harrison, Msci.
stephen.harrison at ucl.ac.uk
stephen at quantemol.com

Department of Physics & Astronomy,
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