Mopac

http://openmopac.net/

class ase.calculators.mopac.MOPAC(restart=None, ignore_bad_restart_file=False, label=’mopac’, atoms=None, **kwargs)[source]

Construct MOPAC-calculator object.

Parameters:

label: str
Prefix for filenames (label.mop, label.out, …)

Examples:

Use default values to do a single SCF calculation and print the forces (task=‘1SCF GRADIENTS’)

>>> from ase.build import molecule
>>> from ase.calculators.mopac import MOPAC
>>> atoms = molecule('O2')
>>> atoms.calc = MOPAC(label='O2')
>>> atoms.get_potential_energy()
>>> eigs = atoms.calc.get_eigenvalues()
>>> somos = atoms.calc.get_somo_levels()
>>> homo, lumo = atoms.calc.get_homo_lumo_levels()

Use the internal geometry optimization of Mopac >>> atoms = molecule(‘H2’) >>> atoms.calc = MOPAC(label=’H2’, task=’GRADIENTS’) >>> atoms.get_potential_energy()

Read in and start from output file >>> atoms = MOPAC.read_atoms(‘H2’) >>> atoms.calc.get_homo_lumo_levels()