Skip to content

thermodynamics

Compute thermodynamic quantities using ideal gas approximation. This command can appear in the global context.

Subcommands

Options

load

Name of result set from which to load the vibrational frequencies from a previous hessian calculation.

  • The type is string
  • There is no default value.
name

Specify the name of a set of results.

This option is deprecated.

  • The type is string
  • There is no default value.
pressure

Specify the pressure for thermodynamic analysis.

  • The type is quantity
  • The default is 1 atm
  • The value must be nonnegative
print_level

Print level.

  • The type is int
  • There is no default value.
  • The value must be one of:
    • -2 - No output
    • -1 - Minimum output
    • 0 - Output that doesn't scale with system size
    • 1 - Output that scales linearly with system size
    • 2 - (Debugging) output that scales quadratically with system size
    • 3 - (Debugging) output that scales cubically with system size
symmetry_number

Specify the rotational symmetry number for the given molecular structure. For a non-symmetric molecule, the symmetry number is one, which is the default; For a symmetric molecule, the symmetry number can be determined based on its point group. See Table II of this website for a nice summary of the symmetry numbers for common point groups observed in chemistry.

  • The type is int
  • The default is 1
  • The value must be positive
temperature

Specify the temperature for thermodynamic analysis.

  • The type is quantity
  • The default is 300 kelvin
  • The value must be nonnegative