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TFCC approach for thermal vibronic problem
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Optimize the basis setting of the MCTDH block relaxation calculation
#19
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bsonghao
opened
1 year ago
bsonghao
commented
1 year ago
[ ] In PBF settigs, for mode with large radio between frequencies and vibronic coupling, use larger basis set otherwise use smaller basis set
[ ] In SPF settings, use multi-set and bind vibrational modes according to their symmetry.