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Quasi-infinite loop #3

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BKlumpers opened this issue Mar 16, 2018 · 1 comment
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Quasi-infinite loop #3

BKlumpers opened this issue Mar 16, 2018 · 1 comment
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@BKlumpers
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Running the program for certain molecules (e.g. CO) results in slight oscillations in the computed energies in the SCF procedure. As convergence is not achieved, the program keeps looping infinitely, so I suggest imposing a maximum number of iterations to prevent this behaviour.

@ifilot
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ifilot commented Mar 17, 2018

Maximum number of iterations (100) has been hard-coded into the SCF loop.

@ifilot ifilot closed this as completed Mar 17, 2018
@ifilot ifilot self-assigned this Jul 29, 2018
@ifilot ifilot added the bug label Jul 29, 2018
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