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bsonghao / hot-molecule

TFCC approach for thermal vibronic problem
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Implement single surface TNOE method #2

Closed bsonghao closed 1 year ago

bsonghao commented 1 year ago

7f60ecd957b59523f1d054b00c106363766fbba0 implement the single surface TNOE method. The initial condition of T amplitude is the BE statistic of H.O. at high T limit. Internal_energy_TNOE Partition_function_TNOE