CompOutput class#

class AaronTools.comp_output.CompOutput(fname='', get_all=True, freq_name=None, conf_name=None)#

Attributes:

  • geometry the last Geometry

  • opts list of Geometry for each optimization steps

  • frequency Frequency object

  • archive a string containing the archive entry

  • energy, enthalpy, free_energy, grimme_g,

  • mass, temperature, rotational_temperature,

  • multiplicity, charge, rotational_symmetry_number

  • error, error_msg, finished,

  • gradient, E_ZPVE, ZPVE

__init__(fname='', get_all=True, freq_name=None, conf_name=None)#
static boltzmann_weights(thermo_cos, nrg_cos=None, weighting='RRHO', temperature=298.15, v0=100)#
Parameters:

  • thermo_cos (list(CompOutput)) – list of CompOutput instances for thermochem corrections

  • nrg_cos (list(CompOutput)) – list of CompOutput to take the electronic energy from order should correspond to thermo_cos if not given, the energies from thermo_cos are used

:param str weighting:type of energy to use for weighting

can be:

  • “NRG”

  • “ZPE”

  • “ENTHALPY”

  • “QHARM”

  • “QRRHO”

  • “RRHO”

Parameters:

  • temperature (float) – temperature in K

  • v0 (float) – parameter for quasi free energy corrections

Returns:

boltzmann weights

Return type:

np.ndarray

calc_zpe(anharmonic=False)#

returns ZPVE correction

therm_corr(temperature=None, v0=100, method='RRHO', pressure=1)#

returns thermal correction to energy, enthalpy correction to energy, and entropy for the specified cutoff frequency and temperature in that order (Hartrees for corrections, Eh/K for entropy)

Parameters:

  • temperature (float) – temperature in K- None will use self.temperature

  • pressure (float) – pressure in atm

  • v0 (float) – float, cutoff/damping parameter for quasi G corrections

  • method (str) –

    type of free energy: * RRHO - no quasi treatment * QRRHO - Grimme’s quasi-RRHO

    see Grimme, S. (2012), Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory. Chem. Eur. J., 18: 9955-9964. (DOI: 10.1002/chem.201200497) for details

    • QHARM - Truhlar’s quasi-harmonic see J. Phys. Chem. B 2011, 115, 49, 14556–14562 (DOI: 10.1021/jp205508z) for details

calc_G_corr(temperature=None, v0=0, method='RRHO', **kwargs)#

returns quasi rrho free energy correction (Eh)

Parameters:

  • temperature (float) – temperature; default is self.temperature

  • v0 (float) – parameter for quasi-rrho or quasi-harmonic entropy

  • method (str) – (RRHO, QRRHO, QHARM) method for treating entropy see CompOutput.therm_corr for references

calc_Grimme_G(temperature=None, v0=100, **kwargs)#

returns quasi rrho free energy (Eh)

see Grimme, S. (2012), Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory. Chem. Eur. J., 18: 9955-9964. (DOI: 10.1002/chem.201200497) for details

parse_archive()#

Reads info from archive string

Returns: a dictionary with the parsed information

follow(reverse=False, step=0.1)#

Follow imaginary mode

compute_rot_temps()#

sets self’s ‘rotational_temperature’ attribute by using self.geometry

not recommended b/c atoms should be specific isotopes, but this uses average atomic weights

exists because older versions of ORCA don’t print rotational temperatures