class Casscf():
""" CASSCF options to set active space (passed to `casscf_options`) """
OCC_ = option.create('casscf_occ', ['num'])
CLOSED_ = option.create('casscf_closed', ['num'])
WFN_ = option.create(
'casscf_wavefunction',
['nelec', 'sym', 'spin', 'charge', 'nstates'])
class Scf():
""" SCF options (passed to `scf_options`) """
MAXITER_ = option.create('scf_maxiter', ['num'])
DIIS_ = option.create('scf_diis', ['bool'])
class Guess():
""" _ """
CORE = option.create('scf_guess_core')
HUCKEL = option.create('scf_guess_huckel')
class Scf():
""" SCF options (passed to `scf_options`) """
MAXITER_ = option.create('scf_maxiter', ['num'])
DIIS_ = option.create('scf_diis', ['bool'])
class Guess():
""" Initial SCF guess generation methods """
CORE = option.create('scf_guess_core')
HUCKEL = option.create('scf_guess_huckel')
MIX = option.create('scf_guess_mix')
class Opt():
""" optimization options (passed to `job_options`) """
MAXITER_ = option.create('opt_maxiter', ['num'])
class Coord():
""" optimization coordinate system """
CARTESIAN = option.create('opt_coord_cartesian')
ZMATRIX = option.create('opt_coord_zmatrix')
REDUNDANT = option.create('opt_coord_redundant')
class Coord():
""" optimization coordinate system """
CARTESIAN = option.create('opt_coord_cartesian')
ZMATRIX = option.create('opt_coord_zmatrix')
REDUNDANT = option.create('opt_coord_redundant')
class MRCorr():
""" Correlated multiref method options (passed to `corr_options`) """
SHIFT_ = option.create('level_shift', ['num'])
class Guess():
""" _ """
CORE = option.create('scf_guess_core')
HUCKEL = option.create('scf_guess_huckel')
class Guess():
""" Initial SCF guess generation methods """
CORE = option.create('scf_guess_core')
HUCKEL = option.create('scf_guess_huckel')
MIX = option.create('scf_guess_mix')
