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')