| 12:01:48 PM PDT - Wed, Nov 1st 2017 |
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Hi,
I too am having the same issue with CDFT in NWChem 6.6 with the cdft patch applied.
I am looking at an anion/cation pair and wanted to include diffuse functions, which broke the optimization
code using Lowdin populations (error "CDFT failed to optimize multipliers"). I've since tried using Becke populations, with the same geometry and parameters that I used to get a converged optimization with
Lowdin Population and I get the error
CDFT: multipliers go over limit
I have tried different basis sets and functionals and still always get the above error. I don't believe the constraint to be an 'unphysical' situation, as was suggested in an older post.
Please advise.
Thanks,
Michael.
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