transition density matrices
James A.J. Fitzpatrick
j.fitzpatrick at bristol.ac.uk
Tue Apr 30 12:39:35 BST 2002
Dear Molpro users,
I am trying to work out whether it is possible to save a transition
density matrix. I can do this in the MRCI program using the dm command
to save the density matrix when calculating two tates of the same
symmetry. Is it possible to do the same for the RHF and MULTI programs
as well.
Many thanks in advance,
James.
--
James A.J. Fitzpatrick
Postal address:
Tel: +44 117 928 9938 School of Chemistry
Fax: +44 117 925 0612 Cantock's Close
j.fitzpatrick at bris.ac.uk Bristol BS8 1TS
http://www.chm.bris.ac.uk/~chjajf United Kigdom
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