[molpro-user] State averaging

Stephen Harrison stephen.harrison at ucl.ac.uk
Tue Jun 2 11:29:54 BST 2009

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

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,
University College London,
Gower Street,
London   WC1E 6BT, UK

Work Tel: +44 (0)20 7679 (ext.3476)
Mob: 07790 242 874

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