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bsonghao / hot-molecule

TFCC approach for thermal vibronic problem
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Implement TNOE method for single surface but with higher order expansion of the potential #15

Open bsonghao opened 1 year ago

bsonghao commented 1 year ago
Screen Shot 2023-05-24 at 1 15 20 PM

This potential might be useful for testing purpose

We need to add linear and cubic terms in this potential

bsonghao commented 1 year ago

full_cc_symmetric_equations_4262_no_disconnected.pdf

Here is the residual equations generated by Neil @ngraymon's code. The prefactors require special concerns.

bsonghao commented 1 year ago

Screen Shot 2023-06-01 at 3 25 15 PM

bsonghao commented 1 year ago

Check new equations by Neil's generator