[molpro-user] CI vectors, single vs. multiple state calcs

Terry Frankcombe tjf at rsc.anu.edu.au
Mon Mar 21 09:04:30 GMT 2011


Thanks to everyone who replied.

If the CI vector refers to the natural orbitals as Joachim says, rather
then the orbitals the CI was done in, then that readily explains my
observations.

Ciao
Terry





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