pele.thermodynamics.get_thermodynamic_information(system, database, nproc=4, recalculate=False, verbose=False)[source]

compute thermodynamic information for all minima and transition states in a database

Parameters :

system : pele System class

database : a Database object

nproc : number of processors to use


The information that is computed is the point group order (m.pgorder) and the log product of the squared normal mode frequencies (m.fvib).

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Rates (pele.rates)