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Old FULLNR vs New FOCAS and SOSCF

Alex Maiorov
hruk@list.ru


Thank you very much, with mcscf it works good in parallel
and quickly converges.

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?

Thanks

This message contains the 352 kb attachment
[ old fullnr vs new focas and soscf.7z ] Two examples: Old Fullnr vs New Focas,socsf


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