Wavefunction Schema

A list of valid quantum chemistry wavefunction properties tracked by the schema. Matrices are in column-major order. AO basis functions are ordered according to the CCA standard as implemented in libint.

Basis Set

One-electron AO basis set. See Basis Set Schema.

Result

A list of fields comprising the primary result information. e.g. SCF quantities for a DFT calculation and MP2 quantities for an MP2 calculation. Result fields contain the names of other fields in the wavefunction schema.

Key Name	Description	Field Type
orbitals_a	Alpha-spin orbitals in the AO basis of the primary return.	string
orbitals_b	Beta-spin orbitals in the AO basis of the primary return.	string
density_a	Alpha-spin density in the AO basis of the primary return.	string
density_b	Beta-spin density in the AO basis of the primary return.	string
fock_a	Alpha-spin Fock matrix in the AO basis of the primary return.	string
fock_b	Beta-spin Fock matrix in the AO basis of the primary return.	string
eigenvalues_a	Alpha-spin orbital eigenvalues of the primary return.	string
eigenvalues_b	Beta-spin orbital eigenvalues of the primary return.	string
occupations_a	Alpha-spin orbital occupations of the primary return.	string
occupations_b	Beta-spin orbital occupations of the primary return.	string

Self-Consistent Field

A list of fields added at the self-consistent field (SCF) level. This includes both Hartree–Fock and Density Functional Theory.

Key Name	Description	Field Type
scf_orbitals_a	SCF alpha-spin orbitals in the AO basis.	array[number]
scf_orbitals_b	SCF beta-spin orbitals in the AO basis.	array[number]
scf_density_a	SCF alpha-spin density in the AO basis.	array[number]
scf_density_b	SCF beta-spin density in the AO basis.	array[number]
scf_fock_a	SCF alpha-spin Fock matrix in the AO basis.	array[number]
scf_fock_b	SCF beta-spin Fock matrix in the AO basis.	array[number]
scf_coulomb_a	SCF alpha-spin Coulomb matrix in the AO basis.	array[number]
scf_coulomb_b	SCF beta-spin Coulomb matrix in the AO basis.	array[number]
scf_exchange_a	SCF alpha-spin exchange matrix in the AO basis.	array[number]
scf_exchange_b	SCF beta-spin exchange matrix in the AO basis.	array[number]
scf_eigenvalues_a	SCF alpha-spin orbital eigenvalues.	array[number]
scf_eigenvalues_b	SCF beta-spin orbital eigenvalues.	array[number]
scf_occupations_a	SCF alpha-spin orbital occupations.	array[number]
scf_occupations_b	SCF beta-spin orbital occupations.	array[number]

Localized Orbitals

A list of fields added at by orbital localization. Full MO matrices are stored even if only a subset of MOs are localized.

Key Name	Description	Field Type
localized_orbitals_a	Localized alpha-spin orbitals in the AO basis. All nmo orbitals are included, even if only a subset were localized.	array[number]
localized_orbitals_b	Localized beta-spin orbitals in the AO basis. All nmo orbitals are included, even if only a subset were localized.	array[number]
localized_fock_a	Alpha-spin Fock matrix in the localized molecular orbital basis. All nmo orbitals are included, even if only a subset were localized.	array[number]
localized_fock_b	Beta-spin Fock matrix in the localized molecular orbital basis. All nmo orbitals are included, even if only a subset were localized.	array[number]

Core Hamiltonian

A list of fields associated with (effective) one-electron (AKA) core Hamiltonians.

Key Name	Description	Field Type
h_core_a	Alpha-spin core (one-electron) Hamiltonian in the AO basis.	array[number]
h_core_b	Beta-spin core (one-electron) Hamiltonian in the AO basis.	array[number]
h_effective_a	Alpha-spin effective core (one-electron) Hamiltonian in the AO basis.	array[number]
h_effective_b	Beta-spin effective core (one-electron) Hamiltonian in the AO basis.	array[number]