vibeqc.ThermoResult¶

class vibeqc.ThermoResult(temperature, pressure, zpe, e_trans, e_rot, e_vib, u_thermal, h_thermal, g_thermal, s_trans, s_rot, s_vib, s_elec, s_total, cv_trans, cv_rot, cv_vib, cv_total, n_imaginary_modes_excluded, rotor_type)[source]¶

Bases: object

Output of compute_thermochemistry().

All energies in Hartree, all entropies in Hartree/K, all per-molecule (multiply by Avogadro’s number for per-mole). Same convention as pyscf.hessian.thermo.thermo().

The thermal corrections (u_thermal, h_thermal, g_thermal) are the additions to the electronic energy; the total free energy in solution / vacuum is E_electronic + g_thermal.

Parameters:

temperature (float)
pressure (float)
zpe (float)
e_trans (float)
e_rot (float)
e_vib (float)
u_thermal (float)
h_thermal (float)
g_thermal (float)
s_trans (float)
s_rot (float)
s_vib (float)
s_elec (float)
s_total (float)
cv_trans (float)
cv_rot (float)
cv_vib (float)
cv_total (float)
n_imaginary_modes_excluded (int)
rotor_type (str)

__init__(temperature, pressure, zpe, e_trans, e_rot, e_vib, u_thermal, h_thermal, g_thermal, s_trans, s_rot, s_vib, s_elec, s_total, cv_trans, cv_rot, cv_vib, cv_total, n_imaginary_modes_excluded, rotor_type)¶

Parameters:

temperature (float)
pressure (float)
zpe (float)
e_trans (float)
e_rot (float)
e_vib (float)
u_thermal (float)
h_thermal (float)
g_thermal (float)
s_trans (float)
s_rot (float)
s_vib (float)
s_elec (float)
s_total (float)
cv_trans (float)
cv_rot (float)
cv_vib (float)
cv_total (float)
n_imaginary_modes_excluded (int)
rotor_type (str)

Return type:

None

Methods

__init__(temperature, pressure, zpe, ...)

Attributes

`temperature`
`pressure`
`zpe`
`e_trans`
`e_rot`
`e_vib`
`u_thermal`
`h_thermal`
`g_thermal`
`s_trans`
`s_rot`
`s_vib`
`s_elec`
`s_total`
`cv_trans`
`cv_rot`
`cv_vib`
`cv_total`
`n_imaginary_modes_excluded`	Number of modes with frequency < −1 cm⁻¹ that were dropped from the harmonic-oscillator partition function.
`rotor_type`	no rotation.

temperature: float¶

pressure: float¶

zpe: float¶

e_trans: float¶

e_rot: float¶

e_vib: float¶

u_thermal: float¶

h_thermal: float¶

g_thermal: float¶

s_trans: float¶

s_rot: float¶

s_vib: float¶

s_elec: float¶

s_total: float¶

cv_trans: float¶

cv_rot: float¶

cv_vib: float¶

cv_total: float¶

n_imaginary_modes_excluded: int¶: Number of modes with frequency < −1 cm⁻¹ that were dropped from the harmonic-oscillator partition function. > 0 means the geometry isn’t a true minimum — thermo numbers should be interpreted accordingly (the approximation is questionable at a saddle point).

rotor_type: str¶

no rotation. Linear: 2 rotational DOFs. Nonlinear: 3.

Type:: One of 'atom', 'linear', 'nonlinear'. Atom