thermochemistry_result_t Derived Type

type, public :: thermochemistry_result_t

Container for thermochemistry calculation results


Inherited by

type~~thermochemistry_result_t~~InheritedByGraph type~thermochemistry_result_t thermochemistry_result_t type~json_output_data_t json_output_data_t type~json_output_data_t->type~thermochemistry_result_t thermo

Components

Type Visibility Attributes Name Initial
real(kind=dp), public :: Cv_rot = 0.0_dp

Rotational heat capacity
real(kind=dp), public :: Cv_trans = 0.0_dp

Translational heat capacity
real(kind=dp), public :: Cv_vib = 0.0_dp

Vibrational heat capacity
real(kind=dp), public :: E_elec = 0.0_dp

Electronic thermal energy (always 0)
real(kind=dp), public :: E_rot = 0.0_dp

Rotational thermal energy
real(kind=dp), public :: E_trans = 0.0_dp

Translational thermal energy
real(kind=dp), public :: E_vib = 0.0_dp

Vibrational thermal energy (excluding ZPE)
real(kind=dp), public :: S_elec = 0.0_dp

Electronic entropy
real(kind=dp), public :: S_rot = 0.0_dp

Rotational entropy
real(kind=dp), public :: S_trans = 0.0_dp

Translational entropy
real(kind=dp), public :: S_vib = 0.0_dp

Vibrational entropy
logical, public :: is_linear = .false.

True if molecule is linear
real(kind=dp), public :: moments(3) = 0.0_dp

Principal moments of inertia in amu*Angstrom^2
integer, public :: n_imag_freqs = 0

Number of imaginary frequencies (skipped)
integer, public :: n_real_freqs = 0

Number of real vibrational frequencies
real(kind=dp), public :: pressure = DEFAULT_PRESSURE

Pressure in atm
real(kind=dp), public :: q_rot = 0.0_dp

Rotational partition function
real(kind=dp), public :: q_trans = 0.0_dp

Translational partition function
real(kind=dp), public :: q_vib = 1.0_dp

Vibrational partition function
real(kind=dp), public :: rot_const(3) = 0.0_dp

Rotational constants in GHz
integer, public :: spin_multiplicity = DEFAULT_SPIN_MULTIPLICITY

Electronic spin multiplicity
integer, public :: symmetry_number = DEFAULT_SYMMETRY_NUMBER

Rotational symmetry number
real(kind=dp), public :: temperature = DEFAULT_TEMPERATURE

Temperature in K
real(kind=dp), public :: thermal_correction_energy = 0.0_dp

E_tot = ZPE + E_trans + E_rot + E_vib
real(kind=dp), public :: thermal_correction_enthalpy = 0.0_dp

H = E_tot + RT
real(kind=dp), public :: thermal_correction_gibbs = 0.0_dp

G = H - TS
real(kind=dp), public :: total_mass = 0.0_dp

Total mass in amu
real(kind=dp), public :: zpe_hartree = 0.0_dp

ZPE in Hartree
real(kind=dp), public :: zpe_kcalmol = 0.0_dp

ZPE in kcal/mol

Source Code

   type :: thermochemistry_result_t
      !! Container for thermochemistry calculation results
      real(dp) :: temperature = DEFAULT_TEMPERATURE     !! Temperature in K
      real(dp) :: pressure = DEFAULT_PRESSURE           !! Pressure in atm
      integer :: symmetry_number = DEFAULT_SYMMETRY_NUMBER  !! Rotational symmetry number
      integer :: spin_multiplicity = DEFAULT_SPIN_MULTIPLICITY  !! Electronic spin multiplicity
      logical :: is_linear = .false.                    !! True if molecule is linear

      ! Molecular properties
      real(dp) :: total_mass = 0.0_dp                   !! Total mass in amu
      real(dp) :: moments(3) = 0.0_dp                   !! Principal moments of inertia in amu*Angstrom^2
      real(dp) :: rot_const(3) = 0.0_dp                 !! Rotational constants in GHz

      ! Zero-point energy
      real(dp) :: zpe_hartree = 0.0_dp                  !! ZPE in Hartree
      real(dp) :: zpe_kcalmol = 0.0_dp                  !! ZPE in kcal/mol

      ! Thermal energy contributions (Hartree)
      real(dp) :: E_trans = 0.0_dp                      !! Translational thermal energy
      real(dp) :: E_rot = 0.0_dp                        !! Rotational thermal energy
      real(dp) :: E_vib = 0.0_dp                        !! Vibrational thermal energy (excluding ZPE)
      real(dp) :: E_elec = 0.0_dp                       !! Electronic thermal energy (always 0)

      ! Entropy contributions (cal/(mol*K))
      real(dp) :: S_trans = 0.0_dp                      !! Translational entropy
      real(dp) :: S_rot = 0.0_dp                        !! Rotational entropy
      real(dp) :: S_vib = 0.0_dp                        !! Vibrational entropy
      real(dp) :: S_elec = 0.0_dp                       !! Electronic entropy

      ! Heat capacity contributions (cal/(mol*K))
      real(dp) :: Cv_trans = 0.0_dp                     !! Translational heat capacity
      real(dp) :: Cv_rot = 0.0_dp                       !! Rotational heat capacity
      real(dp) :: Cv_vib = 0.0_dp                       !! Vibrational heat capacity

      ! Summary quantities (Hartree)
      real(dp) :: thermal_correction_energy = 0.0_dp    !! E_tot = ZPE + E_trans + E_rot + E_vib
      real(dp) :: thermal_correction_enthalpy = 0.0_dp  !! H = E_tot + RT
      real(dp) :: thermal_correction_gibbs = 0.0_dp     !! G = H - TS

      ! Partition functions
      real(dp) :: q_trans = 0.0_dp                      !! Translational partition function
      real(dp) :: q_rot = 0.0_dp                        !! Rotational partition function
      real(dp) :: q_vib = 1.0_dp                        !! Vibrational partition function

      ! Counts
      integer :: n_real_freqs = 0                       !! Number of real vibrational frequencies
      integer :: n_imag_freqs = 0                       !! Number of imaginary frequencies (skipped)
   end type thermochemistry_result_t