ROHF¶
- class psi4.core.ROHF¶
Bases:
HF
docstring
Methods Summary
Ct
(self)MO coefficients in the orthogonalized MO basis.
c1_deep_copy
(self, basis)Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis
compute_orbital_gradient
(save_fock, ...)docstring
diis
(self, arg0)docstring
mintshelper
(self)The MintsHelper object
moFa
(self)docstring
moFb
(self)docstring
moFeff
(self)docstring
soFeff
(self)Returns the effective Fock matrix in the orthogonalized SO basis.
Methods Documentation
- Ct(self: psi4.core.ROHF) psi4.core.Matrix ¶
MO coefficients in the orthogonalized MO basis. Differs from the standard C matrix by an orthogonalizer matrix.
- c1_deep_copy(self: psi4.core.ROHF, basis: psi4.core.BasisSet) psi4.core.ROHF ¶
Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis
- compute_orbital_gradient(save_fock, max_diis_vectors)¶
docstring
- diis(self: psi4.core.HF, arg0: float) bool ¶
docstring
- mintshelper(self: psi4.core.ROHF) psi4.core.MintsHelper ¶
The MintsHelper object
- moFa(self: psi4.core.ROHF) psi4.core.Matrix ¶
docstring
- moFb(self: psi4.core.ROHF) psi4.core.Matrix ¶
docstring
- moFeff(self: psi4.core.ROHF) psi4.core.Matrix ¶
docstring
- soFeff(self: psi4.core.ROHF) psi4.core.Matrix ¶
Returns the effective Fock matrix in the orthogonalized SO basis. See libscf_solver/rohf.cc::form_Cfor technical definition.