Thermodynamics - Maple Help
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QuantumChemistry

  

Thermodynamics

  

compute the thermodynamic properties of a molecule

  

 

Calling Sequence

Parameters

Description

Examples

Calling Sequence

Thermodynamics(molecule, method, options)

Parameters

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

Description

• 

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

Examples

Define the geometry of the molecule hydrogen fluoride

Optimize the geometry of the molecule

(1)

(2)

Using the command Thermodynamics, we can compute the molecule's thermodynamic properties

(3)

See Also

HartreeFock
DensityFunctional
RDMFunctional
MP2
CoupledCluster

FullCI
ActiveSpaceCI
ActiveSpaceSCF
Variational2RDM
Parametric2RDM
ContractedSchrodinger

 

 


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