[molpro-user] Spin-orbit coupling and HLSDIAG

Hoffman, Gerald GHOFFMAN at edinboro.edu
Fri Feb 24 22:49:51 CET 2017

I am attempting to calculate spin-orbit energies of a system whose total energies are calculated at the level of MRCI including Davidson cluster correction.  However, calculation of the spin-orbit energies are based upon the MRCI energies without cluster correction.  I realize that it is possible to substitute the cluster corrected energies for the uncorrected ones using the variable HLSDIAG, but it is not at all clear how to go about doing so.  An example of what the input should look like would be helpful.

Could anyone please show me how to do this?

Thank you,

Gerry Hoffman

Gerald J. Hoffman, Ph. D.

Associate Professor of Chemistry

Edinboro University of Pennsylvania

230 Scotland Road

Edinboro, PA 16444


ghoffman at edinboro.edu<mailto:ghoffman at edinboro.edu>

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