Properties Schema

A list of valid quantum chemistry properties tracked by the schema.

Calculation Information

A list of fields that involve basic information of the requested computation.

Key Name	Description	Field Type
calcinfo_nbasis	The number of basis functions for the computation.	number
calcinfo_nmo	The number of molecular orbitals for the computation.	number
calcinfo_nalpha	The number of alpha electrons in the computation.	number
calcinfo_nbeta	The number of beta electrons in the computation.	number
calcinfo_natom	The number of atoms in the computation.	number
return_energy	The energy of the requested method, identical to return_value for energy computations.	number

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_one_electron_energy	The one-electron (core Hamiltonian) energy contribution to the total SCF energy.	number
scf_two_electron_energy	The two-electron energy contribution to the total SCF energy.	number
nuclear_repulsion_energy	The nuclear repulsion energy contribution to the total SCF energy.	number
scf_vv10_energy	The VV10 functional energy contribution to the total SCF energy.	number
scf_xc_energy	The functional energy contribution to the total SCF energy.	number
scf_dispersion_correction_energy	The dispersion correction appended to an underlying functional when a DFT-D method is requested.	number
scf_dipole_moment	The X, Y, and Z dipole components.	array[number]
scf_total_energy	The total electronic energy of the SCF stage of the calculation. This is represented as the sum of the … quantities.	number
scf_iterations	The number of SCF iterations taken before convergence.	number

Moller-Plesset

A list of fields added at the Moller–Plesset (MP) level.

Key Name	Description	Field Type
mp2_same_spin_correlation_energy	The portion of MP2 doubles correlation energy from same-spin (i.e. triplet) correlations, without any user scaling.	number
mp2_opposite_spin_correlation_energy	The portion of MP2 doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling.	number
mp2_singles_energy	The singles portion of the MP2 correlation energy. Zero except in ROHF.	number
mp2_doubles_energy	The doubles portion of the MP2 correlation energy including same-spin and opposite-spin correlations.	number
mp2_correlation_energy	The MP2 correlation energy.	number
mp2_total_energy	The total MP2 energy (MP2 correlation energy + HF energy).	number
mp2_dipole_moment	The MP2 X, Y, and Z dipole components.	array[number]

Coupled Cluster

A list of fields added at the Coupled Cluster (CC) level.

Key Name	Description	Field Type
ccsd_same_spin_correlation_energy	The portion of CCSD doubles correlation energy from same-spin (i.e. triplet) correlations, without any user scaling.	number
ccsd_opposite_spin_correlation_energy	The portion of CCSD doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling.	number
ccsd_singles_energy	The singles portion of the CCSD correlation energy. Zero except in ROHF.	number
ccsd_doubles_energy	The doubles portion of the CCSD correlation energy including same-spin and opposite-spin correlations.	number
ccsd_correlation_energy	The CCSD correlation energy.	number
ccsd_total_energy	The total CCSD energy (CCSD correlation energy + HF energy).	number
ccsd_prt_pr_correlation_energy	The CCSD(T) correlation energy.	number
ccsd_prt_pr_total_energy	The total CCSD(T) energy (CCSD(T) correlation energy + HF energy).	number
ccsdt_correlation_energy	The CCSDT correlation energy.	number
ccsdt_total_energy	The total CCSDT energy (CCSDT correlation energy + HF energy).	number
ccsdtq_correlation_energy	The CCSDTQ correlation energy.	number
ccsdtq_total_energy	The total CCSDTQ energy (CCSDTQ correlation energy + HF energy).	number
ccsd_dipole_moment	The CCSD X, Y, and Z dipole components.	array[number]
ccsd_prt_pr_dipole_moment	The CCSD(T) X, Y, and Z dipole components.	array[number]
ccsdt_dipole_moment	The CCSDT X, Y, and Z dipole components.	array[number]
ccsdtq_dipole_moment	The CCSDTQ X, Y, and Z dipole components.	array[number]
ccsd_iterations	The number of CCSD iterations taken before convergence.	number
ccsdt_iterations	The number of CCSDT iterations taken before convergence.	number
ccsdtq_iterations	The number of CCSDTQ iterations taken before convergence.	number