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Re^2: Is there any practical use of orbitals generated with NBO module?

alex
yakovenko.alexander@gmail.com


The detailed examination of the problem confirms validity and usefulness of NBO module in Firefly.
To close the topic I am reporting that after fixing of a problem with proper orbitals selections the SCF convergence were achieved in 48 out 48 testing cases (CASSCF (6,9), c.a. 500 orbitals totally) with ASIS=.T. and NBO orbitals. Sometimes it took over 1K SCF steps (100-200 on average) to converge but it had ALWAYS converged.
Conclusion: There are no doubts in NBO module thus.
Regards,
Alex

On Sun Sep 28 '14 0:27am, alex wrote
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>Dear colleagues, please disregard this nbo failure claim for a while as the statistics might be a result of incorrect orbital arrangement. I will update this topic later after fixing the problem.
>Regards,
>Alex.


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