Test on real molecular system for the thermal field approach

[bsonghao]

Predict the enthalpy of the gaseous reaction:

For reactant, firstly conduct DFT level geometry optimization and compute vibrational frequencies and momentum of inertia for rotations and the conduct GMCPT level calculation at the optimized geometry to perform further correction on GS electronic energies.

For product, calculation partition function and thermal internal energy for the vibronic model that is constructed by Toby Zeng and compute rotational energies as a further correction.

+3/2 KbT as further correction in the enthalpy calculation (translational modes)

[bsonghao]

prepare operator file for CoF4-

[bsonghao]

prepare operator file for CoF4- https://github.com/bsonghao/hot-molecule/blob/Benchmark_MCTDH_TFCC/vibronic_models/CoF4.op prepares the vibronic model

[bsonghao]

Benchmark the thermal properties with MCTDH relaxation calculations

[bsonghao]

https://github.com/bsonghao/hot-molecule/tree/Benchmark_MCTDH_TFCC/MCTDH_data/benchmark_CoF4 manage to prepare MCTDH input but got error messages when running the calculation