But i am anxious about you consider FULLNR MCSCF code as
obsolete and going to remove it in the future.
I have an example of structure, whitch could be resolved
with SOSCF and FOCAS without FULLNR method. I tried different
initial vectors, but MCSCF is not converged by the means of SOSCF and FOCAS,
and MCSCF converged quckly with FULLNR. The example is in
the attachment. Am i right? And, by the way, can MRMP2 energy
run in parallel?
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[ old fullnr vs new focas and soscf.7z ] Two examples: Old Fullnr vs New Focas,socsf