Excited state ACPF

Shai Ronen sronen at post.tau.ac.il
Sun Aug 4 17:30:09 BST 2002


 I'm interested in doing ACPF calculations for multiple states, that is,
ACPF for a few roots following SA-MCSCF. This is quite general so the
details are not important (I think). I had some problems with this before.
Sometimes it didn't converge (MRCI did), and I got a communication from
H.-J. Werner that it is not possible to do that.
However more recently, for my calculations of interest, although I encounter
some converegence warning about the higher roots during intermediate
iterations, the final energies seem to converege normally and the program
exits normally.  My question is, in view of the above, are such results

 Many thanks in advance,
 Shai Ronen

 Shai Ronen        sronen at post.tau.ac.il
 School of Chemistry
 Tel Aviv University
 Tel Aviv 69978

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