thermo¶
- psi4.driver.qcdb.vib.thermo(vibinfo, T, P, multiplicity, molecular_mass, E0, sigma, rot_const, rotor_type=None)[source]¶
Perform thermochemical analysis from vibrational output.
- Parameters:
E0 (
float) – Electronic energy [Eh] at well bottom at 0 [K],CURRENT ENERGY.molecular_mass (
float) – Mass in [u] of molecule under analysis.multiplicity (
int) – Spin multiplicity of molecule under analysis.rot_const (
ndarray) – (3,) rotational constants in [cm^-1] of molecule under analysis.sigma (
int) – The rotational or external symmetry number determined from the point group.rotor_type (
Optional[str]) – The rotor type for rotational stat mech purposes: RT_ATOM, RT_LINEAR, other.T (
float) – Temperature in [K]. Psi default 298.15. Note that 273.15 is IUPAC STP.P (
float) – Pressure in [Pa]. Psi default 101325. Note that 100000 is IUPAC STP.
- Returns:
First is every thermochemistry component in atomic units along with input conditions. Second is formatted presentation of analysis.
- Return type:
