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

Return type:

float

Parameters:

• save_fock (bool) –

• max_diis_vectors (int) –

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.