ROHF

class psi4.core.ROHF

Bases: HF

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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, ...)

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diis(self, arg0)

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mintshelper(self)

The MintsHelper object

moFa(self)

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moFb(self)

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moFeff(self)

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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)

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Return type:

float

Parameters:
  • save_fock (bool) –

  • max_diis_vectors (int) –

diis(self: psi4.core.HF, arg0: float) bool

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mintshelper(self: psi4.core.ROHF) psi4.core.MintsHelper

The MintsHelper object

moFa(self: psi4.core.ROHF) psi4.core.Matrix

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moFb(self: psi4.core.ROHF) psi4.core.Matrix

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moFeff(self: psi4.core.ROHF) psi4.core.Matrix

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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.