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The SCF in ADF does not converge. What to do?

April 26, 2017ADF converge scf

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The SCF in ADF does not converge. What to do?

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Sometimes it helps to use the key OCCUPATIONS, in order to explicitly specify occupation numbers. There are several other ways to make sure that the SCF converges. They are described in the Troubleshooting section of the ADF User’s Guide.