Mo-coefficients in dhf is changing everytime. It is effecting my ao to mo transformation. how to make Mo-coefficients stable. #2646
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tberkel
ironhide210
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Answered by
tberkel
Aug 26, 2024
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This is unavoidable if there are degeneracies in the MO energies. See here for example. |
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Answer selected by
sunqm
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how to avoid it using molecular symmetry. |
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it doesnt change for RHF and X2C spinfree case |
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This is unavoidable if there are degeneracies in the MO energies. See here for example.