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Thermodynamic Properties At Finite Temperature

Jozsef Csontos has written some very nice and useful python scripts to calculate finite temperature thermodynamic properties (partition functions, heat capacities, entropies and enthalpy increments). These scripts, and instructions for installing and using them, can be found and downloaded from here.

CFOUR also prints a summary of thermodynamics properties after a harmonic frequency calculation.

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Page last modified on January 07, 2023, at 02:41 PM
CFOUR is partially supported by the U.S. National Science Foundation.