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class MOPACEnergy(mopac_path)¶

Uses MOPAC to calculate energy.

Methods

`add_to_cache`(self, mol[, value])	Add a molecule to the cache.
`energy`(self, mol[, conformer])	Calculates the energy using MOPAC.
`get_cached_value`(self, mol)	Return the value stored in the cache for mol.
`get_energy`(self, mol)	Calculate the energy of mol.
`is_caching`(self)	`True` if the calculator has caching turned on.
`is_in_cache`(self, mol)	Return `True` if mol is cached.
`set_cache_use`(self, use_cache)	Set cache use on or off.

__init__(self, mopac_path)¶: Initialize self. See help(type(self)) for accurate signature.

add_to_cache(self, mol, value=None)¶

Add a molecule to the cache.

Parameters

mol (Molecule) – The molecule to be added to the cache.
value (class:object, optional) – The cached value associated with the molecule.

Returns

The calculator.

Return type

MoleculeCalculator

Raises

NotImplementedError – This is a virtual method and needs to be implemented in a subclass.

energy(self, mol, conformer=-1)¶

Calculates the energy 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 energy.

Return type

float

References

get_cached_value(self, mol)¶

Return the value stored in the cache for mol.

Parameters: mol (Molecule) – The molecule whose cached value is to be returned.
Returns: The cached value.
Return type: object
Raises: NotImplementedError – This is a virtual method and needs to be implemented in a subclass.

get_energy(self, mol)¶

Calculate the energy of mol.

Parameters: mol (Molecule) – The Molecule whose energy is to be calculated.
Returns: The energy.
Return type: float

is_caching(self)¶

True if the calculator has caching turned on.

Returns: True if the calculator has caching turned on.
Return type: bool
Raises: NotImplementedError – This is a virtual method and needs to be implemented in a subclass.

is_in_cache(self, mol)¶

Return True if mol is cached.

Parameters: mol (Molecule) – The molecule being checked.
Returns: True if mol is cached.
Return type: bool
Raises: NotImplementedError – This is a virtual method and needs to be implemented in a subclass.

set_cache_use(self, use_cache)¶

Set cache use on or off.

Parameters: use_cache (bool) – True if the cache is to be used.
Returns: The calculator.
Return type: MoleculeCalculator
Raises: NotImplementedError – This is a virtual method and needs to be implemented in a subclass.