QuantumChemistry
Thermodynamics
compute the thermodynamic properties of a molecule
Calling Sequence
Parameters
Description
Examples
Thermodynamics(molecule, method, options)
molecule
-
list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates
method
name/procedure where name is one of 'HartreeFock', 'DensityFunctional', 'RDMFunctional',
options
(optional) equation(s) of the form option = value where option is one of temperature, symmetry_number, or any valid option of the chosen method
Thermodynamics computes the thermodynamic properties of a molecule such as energy, enthalpy, entropy, free energy, heat capacity, electronic energy, zero-point energy (ZPE) and rotational temperatures (theta[A], theta[B], theta[C]).
The optional temperature keyword can be used to set the temperature in K. The default is 298.15 K.
The optional symmetry_number keyword can be used to set the symmetry number of the molecule. The default is 1.
Outputs
The table of following contents:
float -- energy in J/mol
float -- enthalpy in J/mol
float -- entropy in J/(mol K)
float -- free energy of the system in J/mol
float -- heat capacity of the system in J/(mol K)
float -- electronic energy in J/mol
float -- zero-point energy in J/mol
float -- rotational temperature (in K) for principle axis A
float -- rotational temperature (in K) for principle axis B
float -- rotational temperature (in K) for principle axis C
Define the geometry of the molecule hydrogen fluoride
Optimize the geometry of the molecule
Using the command Thermodynamics, we can compute the molecule's thermodynamic properties
See Also
HartreeFock DensityFunctional RDMFunctional MP2 CoupledCluster FullCI ActiveSpaceCI ActiveSpaceSCF Variational2RDM Parametric2RDM ContractedSchrodinger
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