Fix MCD #15
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Fix MCD #15
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I've looked at the equations for the MCD-B term and agree with @apapapostolou about the current implementation. |
frieschneider
approved these changes
Mar 10, 2025
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In adc-connect/adcc#158, the ADC(2) transition dipole moments for asymmetric operators were corrected and the implementation of the modified transition moments was also extended to asymmetric operators. Both have implications for the MCD implementation of
respondo. In addition, one of the two MCD terms had an incorrect sign.All this is fixed with this PR and the testdata was regenerated with the new adcc version to include the corrected transition moments. I validated the MCD ADC(2) results with the corresponding CC2 results from Dalton.