# 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]