index | modules | gitlab | page source

# Mopac

http://openmopac.net/

class ase.calculators.mopac.MOPAC(restart=None, ignore_bad_restart_file=<object object>, label='mopac', atoms=None, **kwargs)

  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()