class MOPACElectronicProperties(mopac_path)

Bases: stk.calculators.electronic_property.electronic_property_calculators.ElectronicPropertyCalculator

Methods

dipole_moment(self, mol[, conformer])

Calculates the dipole moment using MOPAC.

electron_affinity(self, mol[, conformer])

Calculates the electron affinity using MOPAC.

ionization_potential(self, mol[, conformer])

Calculates the ionization potential using MOPAC.
__init__(self, mopac_path)

Initialize self. See help(type(self)) for accurate signature.

dipole_moment(self, mol, conformer=-1)

Calculates the dipole moment using MOPAC.

Note that this requires MOPAC to be installed and have a valid license.

Parameters

  • settings (dict, optional) –

    A dictionary which maps the names of the optimization parameters to their values. Valid values are:

    ’hamiltonian’str (default = 'PM7'

    A series of different methods can be selected: PM7, PM6, AM1, CIS (CISD, CISDT), MNDO, RM1, etc..

    PM7 is the latest version of the reparametrization of NDDO theory, where all the atomic and diatomic parameters were re-optimized / updated from PM6 1.

    ’eps’float (default = 80.1)

    Sets the dielectric constant for the solvent. Presence of this keyword will cause the COSMO (Conductor-like Screening Model) method to be used to approximate the effect of a solvent model surrounding the molecule. Solvents with a low dielectric constant are not likely to work well with this model. 0 means that the dielectric constant is not included in the calculation. 80.1 can be used to model a water environment at room temperature.

    ’charge’float (default = 0)

    The charge of the system.

    ’timeout’float (default = 172800)

    The amount in seconds the calculation is allowed to run before being terminated. The default value is 2 days or 172,800 seconds.

  • mopac_path (str) – The full path to the MOPAC installation.

Returns

The calculated dipole.

Return type

float

References

1

http://openmopac.net/PM7_accuracy/PM7_accuracy.html

electron_affinity(self, mol, conformer=-1)

Calculates the electron affinity using MOPAC.

Note that this requires MOPAC to be installed and have a valid license.

Parameters

  • settings (dict, optional) –

    A dictionary which maps the names of the optimization parameters to their values. Valid values are:

    ’hamiltonian’str (default = 'PM7'

    A series of different methods can be selected: PM7, PM6, AM1, CIS (CISD, CISDT), MNDO, RM1, etc..

    PM7 is the latest version of the reparametrization of NDDO theory, where all the atomic and diatomic parameters were re-optimized / updated from PM6 2.

    ’eps’float (default = 80.1)

    Sets the dielectric constant for the solvent. Presence of this keyword will cause the COSMO (Conductor-like Screening Model) method to be used to approximate the effect of a solvent model surrounding the molecule. Solvents with a low dielectric constant are not likely to work well with this model. 0 means that the dielectric constant is not included in the calculation. 80.1 can be used to model a water environment at room temperature.

    ’charge’float (default = 0)

    The charge of the system.

    ’timeout’float (default = 172800)

    The amount in seconds the calculation is allowed to run before being terminated. The default value is 2 days or 172,800 seconds.

  • mopac_path (str) – The full path to the MOPAC installation.

Returns

The calculated energy.

Return type

float

References

2

http://openmopac.net/PM7_accuracy/PM7_accuracy.html

ionization_potential(self, mol, conformer=-1)

Calculates the ionization potential using MOPAC.

Note that this requires MOPAC to be installed and have a valid license.

Parameters

  • settings (dict, optional) –

    A dictionary which maps the names of the optimization parameters to their values. Valid values are:

    ’hamiltonian’str (default = 'PM7'

    A series of different methods can be selected: PM7, PM6, AM1, CIS (CISD, CISDT), MNDO, RM1, etc..

    PM7 is the latest version of the reparametrization of NDDO theory, where all the atomic and diatomic parameters were re-optimized / updated from PM6 3.

    ’eps’float (default = 80.1)

    Sets the dielectric constant for the solvent. Presence of this keyword will cause the COSMO (Conductor-like Screening Model) method to be used to approximate the effect of a solvent model surrounding the molecule. Solvents with a low dielectric constant are not likely to work well with this model. 0 means that the dielectric constant is not included in the calculation. 80.1 can be used to model a water environment at room temperature.

    ’charge’float (default = 0)

    The charge of the system.

    ’timeout’float (default = 172800)

    The amount in seconds the calculation is allowed to run before being terminated. The default value is 2 days or 172,800 seconds.

  • mopac_path (str) – The full path to the MOPAC installation.

Returns

The calculated energy.

Return type

float

References

3

http://openmopac.net/PM7_accuracy/PM7_accuracy.html