Note
Lowercase letters in PSI variable names represent portions of the variable name that vary by root number, calculation order, etc. See text for fuller description.
The coupled-cluster perturbative triples correction [H].
The coupled-cluster asymmetric perturbative triples correction [H].
The MP4 triples component [H]. Quantity is second right-hand term in Eq. (2).
Spin components of the UHF-based coupled-cluster perturbative triples correction [H].
The three components of the dipole [Debye] for the averaged coupled-pair functional level of theory.
The six components of the quadrupole [Debye Ang] for the averaged coupled-pair functional level of theory.
The total electronic energy [H] and correlation energy component [H] for the averaged coupled-pair functional level of theory.
The three components of the dipole [Debye] for the averaged quadratic coupled-cluster level of theory.
The six components of the quadrupole [Debye Ang] for the averaged quadratic coupled-cluster level of theory.
The total electronic energy [H] and correlation energy component [H] for the averaged quadratic coupled-cluster level of theory.
Value 1 (0) when the Brueckner orbitals have (have not) converged.
The total electronic energy [H] and its breakdown into reference total energy [H] and correlation correction components [H] for the compound method requested through cbs().
The total electronic energy [H] for the requested coupled cluster level of theory and root n (numbering starts at GS = 0).
The total electronic energy [H] and correlation energy component [H] for the requested approximate coupled-cluster (CC2, CC3, up to CCnn) level of theory.
The three components of the dipole [Debye] for the requested coupled cluster level of theory and root.
The six components of the quadrupole [Debye Ang] for the requested coupled cluster level of theory and root.
The total electronic energy [H] and correlation energy component [H] for the requested full coupled-cluster (CCSD, CCSDT, up to CCn) level of theory.
The total electronic energy [H] and correlation energy component [H] for the perturbatively corrected coupled-cluster (CCSD(T), a-CCSD(T), CCSDT(Q), up to CC(n-1)(n) level of theory.
The total electronic energy [H] and correlation energy component [H] for the approximate coupled-cluster (CCSD(T)-1a, CCSDT(Q)-1a, up to CCn-1a) level of theory.
The total electronic energy [H] and correlation energy component [H] for the approximate coupled-cluster (CCSD(T)-1b, CCSDT(Q)-1b, up to CCn-1b) level of theory.
The total electronic energy [H] and correlation energy component [H] for the approximate coupled-cluster (CCSD(T)-3, CCSDT(Q)-3, up to CCn-3) level of theory.
The total electronic energy [H] and correlation energy component [H] for the approximate coupled-cluster (CCSD(T)_L, CCSDT(Q)_L, up to CC(n-1)(n)L level of theory.
The three components of the dipole [Debye] for the coupled electron pair approximation variant 0 level of theory.
The six components of the quadrupole [Debye Ang] for the coupled electron pair approximation variant 0 level of theory.
The total electronic energy [H] and correlation energy component [H] for the requested variant of coupled electron pair approximation level of theory.
The three components of the dipole [Debye] for the requested configuration interaction level of theory and root.
The six components of the quadrupole [Debye Ang] for the requested configuration interaction level of theory and root.
The three components of the transition dipole [Debye] between roots n and m for the requested configuration interaction level of theory.
The three components of the transition quadrupole [Debye Ang] between roots n and m for the requested configuration interaction level of theory.
The three components of the dipole [Debye] for the requested configuration interaction level of theory and root n.
The six components of the quadrupole [Debye Ang] for the requested configuration interaction level of theory and root n.
The total electronic energy [H] and correlation energy component [H] for the requested configuration interaction level of theory and root n (numbering starts at 1).
The total electronic energy [H] and correlation energy component [H] for state-averaged CI/CASSCF levels of theory.
The total electronic energy [H] and correlation energy component [H] for the requested configuration interaction level of theory and root.
The three components of the dipole [Debye] for the configuration interaction singles and doubles level of theory and root.
The six components of the quadrupole [Debye Ang] for the configuration interaction singles and doubles level of theory and root.
The total electronic energy [H] and correlation energy component [H] for the labeled configuration interaction level of theory and root. n is CI order for n > 4.
The interaction energy [H] considering only two-body interactions, computed with counterpoise correction. Related variable UNCP-CORRECTED 2-BODY INTERACTION ENERGY.
The correlation energy [H] corresponding to the CURRENT ENERGY variable.
The total electronic energy [H] of the most recent stage of a calculation (frequently overwritten). This is the quantity tracked by the geometry optimizer.
The total electronic energy [H] of the reference stage corresponding to the CURRENT ENERGY variable.
The mean absolute deviation [kcal mol^{-1}] of the requested method name from the stored reference values for the requested reactions in database db_name. If no reference is available, this will be a large and nonsensical value.
The mean deviation [kcal mol^{-1}] of the requested method name from the stored reference values for the requested reactions in database db_name. If no reference is available, this will be a large and nonsensical value.
The rms deviation [kcal mol^{-1}] of the requested method name from the stored reference values for the requested reactions in database db_name. If no reference is available, this will be a large and nonsensical value.
The total electronic energy [H] for the underlying functional of the requested DFT method, without any dispersion correction; the first four terms in Eq. (4) or (1). Quantity in Eqs. (4) and (1). Unless the method includes a dispersion correction, this quantity is equal to SCF TOTAL ENERGY.
The total electronic energy [H] for the requested DFT method, in Eq. (1).
(1)
Unless the method is a DFT double-hybrid, this quantity is equal to SCF TOTAL ENERGY. If the method is neither a double-hybrid, nor dispersion corrected, this quantity is equal to DFT FUNCTIONAL TOTAL ENERGY.
The functional energy contribution [H] to the total SCF energy (DFT only). Quantity in Eqs. (4) and (1).
The dispersion correction [H] appended to an underlying functional when a DFT-D method is requested. Quantity in Eqs. (4) and (1).
The scaled MP2 correlation energy correction [H] appended to an underlying functional when a DH-DFT method is requested. Quantity in Eq. (1).
The total electronic energy [H] and correlation energy component [H] for the full configuration interaction level of theory.
The total electronic energy [H] for the Hartree–Fock method, without any dispersion correction; the first three (or four, since ) terms in Eq. (4). Quantity in Eq. (4).
The total electronic energy [H] for the local CC2 level of theory.
The total electronic energy [H] for the local CCSD level of theory.
The total electronic energy [H] and correlation energy component [H] for the MP2 level of theory.
The total electronic energy [H] and correlation energy component [H] for the MP2.5 level of theory.
The total electronic energy [H] and correlation energy component [H] for the MP3 level of theory.
The total electronic energy [H] and correlation energy component [H] for the MP4 singles, doubles, quadruples level of theory. Quantity MP4(SDQ) CORRELATION ENERGY is first right-hand term in Eq. (2).
The total electronic energy [H] and correlation energy component [H] for the full MP4 level of theory. Quantity MP4 CORRELATION ENERGY / MP4(SDTQ) CORRELATION ENERGY is left-hand term in Eq. (2).
(2)
The total electronic energy [H] and correlation energy component [H] for the labeled Möller–Plesset perturbation theory level. n is MP perturbation order.
The nuclear repulsion energy contribution [H] to the total SCF energy. Quantity in Eq. (4).
(3)
The total electronic energy [H] and correlation energy component [H] for the orbital-optimized CEPA(0) level of theory.
The total electronic energy [H] and correlation energy component [H] for the orbital-optimized MP2 level of theory.
The total electronic energy [H] and correlation energy component [H] for the orbital-optimized MP3 level of theory.
The one-electron energy contribution [H] to the total SCF energy. Quantity in Eq. (4).
The total electronic energy [H] and correlation energy component [H] for the quadratic configuration interaction singles and doubles level of theory.
The total electronic energy [H] and correlation energy component [H] for the quadratic configuration interaction singles and doubles with perturbative triples correction level of theory.
Respectively, the dispersion, electrostatics, exchange, and induction components of the total electronic interaction energy [H] for the the requested SAPT level of theory. The sum of these four components yields SAPT ENERGY.
The total electronic interaction energy [H] for the requested SAPT level of theory.
The total electronic interaction energy [H] for the labeled SAPT level of theory.
The total electronic interaction energy [H] for the labeled SAPT level of theory that incorporates coupled-cluster dispersion.
The six components of the SCF quadrupole [Debye Ang].
The total electronic energy [H] of the SCF stage of the calculation. The CORRELATION ENERGY variables from subsequent stages of a calculation are often the corresponding TOTAL ENERGY variables less this quantity. Constructed from Eq. (4), where this quantity is .
(4)
Unless the method includes a dispersion correction, this quantity is equal to HF TOTAL ENERGY (for HF) or DFT FUNCTIONAL TOTAL ENERGY (for DFT). Unless the method is a DFT double-hybrid, this quantity is equal to DFT TOTAL ENERGY.
The two-electron energy contribution [H] to the total SCF energy. Quantity in Eq. (4).
The interaction energy [H] considering only two-body interactions, computed without counterpoise correction. Related variable CP-CORRECTED 2-BODY INTERACTION ENERGY.