File thermo_command.h¶
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Defines the Class ThermoCommand class for advanced thermodynamic analysis.
Definition (commands/thermo_command.h)¶
Detailed Description¶
Le Nhan Pham
2026
The Class ThermoCommand integrates the Namespace OpenThermo module logic, enabling users to perform post-calculation thermodynamic adjustments out of the standard Gaussian workflow. This includes scaling vibrational frequencies, changing temperatures/pressures, and swapping isotopes.
Includes¶
commands/icommand.h(File icommand.h)thermo/thermo.h(File thermo.h)