PSI Variables by Alpha

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.

[T] CORRECTION ENERGY

The coupled-cluster bracket perturbative triples correction [Eh].

(T) CORRECTION ENERGY

The coupled-cluster perturbative triples correction [Eh].

(AT) CORRECTION ENERGY

A-(T) CORRECTION ENERGY

The coupled-cluster asymmetric perturbative triples correction [Eh].

AAA (T) CORRECTION ENERGY

AAB (T) CORRECTION ENERGY

ABB (T) CORRECTION ENERGY

BBB (T) CORRECTION ENERGY

Spin components of the UHF-based coupled-cluster perturbative triples correction [Eh].

ACPF DIPOLE

Dipole array [e a0] for the averaged coupled-pair functional level of theory, (3,).

ACPF DIPOLE X

ACPF DIPOLE Y

ACPF DIPOLE Z

The three components of the dipole [Debye] for the averaged coupled-pair functional level of theory. Deprecated in favor of ACPF DIPOLE.

ACPF QUADRUPOLE

Redundant quadrupole array [e a0^2] for the averaged coupled-pair functional level of theory, (3, 3).

ACPF QUADRUPOLE XX

ACPF QUADRUPOLE XY

ACPF QUADRUPOLE XZ

ACPF QUADRUPOLE YY

ACPF QUADRUPOLE YZ

ACPF QUADRUPOLE ZZ

The six components of the quadrupole [Debye Ang] for the averaged coupled-pair functional level of theory. Deprecated in favor of ACPF QUADRUPOLE.

ACPF TOTAL ENERGY

ACPF CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the averaged coupled-pair functional level of theory.

AQCC DIPOLE

Dipole array [e a0] for the averaged quadratic coupled-cluster level of theory, (3,).

AQCC DIPOLE X

AQCC DIPOLE Y

AQCC DIPOLE Z

The three components of the dipole [Debye] for the averaged quadratic coupled-cluster level of theory. Deprecated in favor of AQCC DIPOLE.

AQCC QUADRUPOLE

Redundant quadrupole array [e a0^2] for the averaged quadratic coupled-cluster level of theory, (3, 3).

AQCC QUADRUPOLE XX

AQCC QUADRUPOLE XY

AQCC QUADRUPOLE XZ

AQCC QUADRUPOLE YY

AQCC QUADRUPOLE YZ

AQCC QUADRUPOLE ZZ

The six components of the quadrupole [Debye Ang] for the averaged quadratic coupled-cluster level of theory. Deprecated in favor of AQCC QUADRUPOLE.

AQCC TOTAL ENERGY

AQCC CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the averaged quadratic coupled-cluster level of theory.

BRUECKNER CONVERGED

Value 1 (0) when the Brueckner orbitals have (have not) converged.

CBS TOTAL ENERGY

CBS CORRELATION ENERGY

CBS REFERENCE ENERGY

The total electronic energy [Eh] and its breakdown into reference total energy [Eh] and correlation correction components [Eh] for the compound method requested through cbs().

CC ROOT n DIPOLE

Dipole array [e a0] for the requested coupled cluster level of theory and root n (number starts at GS = 0), (3,).

CC ROOT n DIPOLE X

CC ROOT n DIPOLE Y

CC ROOT n DIPOLE Z

The three components of the dipole [Debye] for the requested coupled cluster level of theory and root n (number starts at GS = 0). Deprecated in favor of CC ROOT n DIPOLE.

CC ROOT n QUADRUPOLE

Redundant quadrupole array [e a0^2] for the requested coupled cluster level of theory and root n (number starts at GS = 0), (3, 3).

CC ROOT n QUADRUPOLE XX

CC ROOT n QUADRUPOLE XY

CC ROOT n QUADRUPOLE XZ

CC ROOT n QUADRUPOLE YY

CC ROOT n QUADRUPOLE YZ

CC ROOT n QUADRUPOLE ZZ

The six components of the quadrupole [Debye Ang] for the requested coupled cluster level of theory and root n (numbering starts at GS = 0). Deprecated in favor of CC ROOT n QUADRUPOLE.

CC ROOT n TOTAL ENERGY

CC ROOT n CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the requested coupled cluster level of theory and root n (numbering starts at GS = 0).

CC TOTAL ENERGY

CC CORRELATION ENERGY

CC T1 DIAGNOSTIC

CC D1 DIAGNOSTIC

CC NEW D1 DIAGNOSTIC

CC D2 DIAGNOSTIC

Diagnostic of multireference character.

CC2 TOTAL ENERGY

CC2 CORRELATION ENERGY

CC3 TOTAL ENERGY

CC3 CORRELATION ENERGY

CC4 TOTAL ENERGY

CC4 CORRELATION ENERGY

CCnn TOTAL ENERGY

CCnn CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the requested approximate coupled-cluster (CC2, CC3, up to CCnn) level of theory.

CC DIPOLE

Dipole array [e a0] for the requested coupled cluster level of theory and root, (3,).

CC DIPOLE X

CC DIPOLE Y

CC DIPOLE Z

The three components of the dipole [Debye] for the requested coupled cluster level of theory and root. Deprecated in favor of CC DIPOLE.

CC2 DIPOLE POLARIZABILITY @ xNM

The dipole polarizability [au] calculated at the CC2 level for a given (x) wavelength, (x) rounded to nearest integer.

CC2 SPECIFIC ROTATION (LEN) @ xNM

The specific rotation [deg/(dm (g/cm^3))] calculated at the CC2 level in the length gauge for a given (x) wavelength, (x) rounded to nearest integer.

CC2 SPECIFIC ROTATION (VEL) @ xNM

The specific rotation [deg/(dm (g/cm^3))] calculated at the CC2 level in the velocity gauge for a given (x) wavelength, (x) rounded to nearest integer.

CC2 SPECIFIC ROTATION (MVG) @ xNM

The specific rotation [deg/(dm (g/cm^3))] calculated at the CC2 level in the modified velocity gauge for a given (x) wavelength, (x) rounded to nearest integer.

CC QUADRUPOLE XX

CC QUADRUPOLE XY

CC QUADRUPOLE XZ

CC QUADRUPOLE YY

CC QUADRUPOLE YZ

CC QUADRUPOLE ZZ

The six components of the quadrupole [Debye Ang] for the requested coupled cluster level of theory and root.

CCD TOTAL ENERGY

CCD CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the coupled-cluster doubles level of theory.

CCSD PAIR ENERGIES

The restricted-reference pair energies for coupled-cluster singles and doubles level of theory. Size number of active doubly occupied orbitals, square.

CCSD TOTAL ENERGY

CCSD CORRELATION ENERGY

CCSDT TOTAL ENERGY

CCSDT CORRELATION ENERGY

CCSDTQ TOTAL ENERGY

CCSDTQ CORRELATION ENERGY

CCn TOTAL ENERGY

CCn CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the requested full coupled-cluster (CCSD, CCSDT, up to CCn) level of theory.

CCSD(T) TOTAL ENERGY

CCSD(T) CORRELATION ENERGY

CCSD(AT) TOTAL ENERGY

CCSD(AT) CORRELATION ENERGY

CCSDT(Q) TOTAL ENERGY

CCSDT(Q) CORRELATION ENERGY

CC(n-1)(n) TOTAL ENERGY

CC(n-1)(n) CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the perturbatively corrected coupled-cluster (CCSD(T), CCSD(AT), CCSDT(Q), up to CC(n-1)(n) level of theory.

CCSDT-1a TOTAL ENERGY

CCSDT-1a CORRELATION ENERGY

CCSDTQ-1a TOTAL ENERGY

CCSDTQ-1a CORRELATION ENERGY

CCn-1a TOTAL ENERGY

CCn-1a CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the approximate coupled-cluster (CCSD(T)-1a, CCSDT(Q)-1a, up to CCn-1a) level of theory.

CCSDT-1b TOTAL ENERGY

CCSDT-1b CORRELATION ENERGY

CCSDTQ-1b TOTAL ENERGY

CCSDTQ-1b CORRELATION ENERGY

CCn-1b TOTAL ENERGY

CCn-1b CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the approximate coupled-cluster (CCSD(T)-1b, CCSDT(Q)-1b, up to CCn-1b) level of theory.

CCSDT-3 TOTAL ENERGY

CCSDT-3 CORRELATION ENERGY

CCSDTQ-3 TOTAL ENERGY

CCSDTQ-3 CORRELATION ENERGY

CCn-3 TOTAL ENERGY

CCn-3 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the approximate coupled-cluster (CCSD(T)-3, CCSDT(Q)-3, up to CCn-3) level of theory.

CCSD(T)_L TOTAL ENERGY

CCSD(T)_L CORRELATION ENERGY

CCSDT(Q)_L TOTAL ENERGY

CCSDT(Q)_L CORRELATION ENERGY

CC(n-1)(n)_L TOTAL ENERGY

CC(n-1)(n)_L CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the approximate coupled-cluster (CCSD(T)_L, CCSDT(Q)_L, up to CC(n-1)(n)L level of theory.

CCSDT(Q)/A TOTAL ENERGY

CCSDT(Q)/A CORRELATION ENERGY

CCSDT(Q)/B TOTAL ENERGY

CCSDT(Q)/B CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the modified CCSDT(Q) level of theory.

CCSD DIPOLE POLARIZABILITY @ xNM

The dipole polarizability [au] calculated at the CCSD level for a given (x) wavelength, (x) rounded to nearest integer.

CCSD SPECIFIC ROTATION (LEN) @ xNM

The specific rotation [deg/(dm (g/cm^3))] calculated at the CCSD level in the length gauge for a given (x) wavelength, (x) rounded to nearest integer.

CCSD SPECIFIC ROTATION (VEL) @ xNM

The specific rotation [deg/(dm (g/cm^3))] calculated at the CCSD level in the velocity gauge for a given (x) wavelength, (x) rounded to nearest integer.

CCSD SPECIFIC ROTATION (MVG) @ xNM

The specific rotation [deg/(dm (g/cm^3))] calculated at the CCSD level in the modified velocity gauge for a given (x) wavelength, (x) rounded to nearest integer.

CEPA(0) DIPOLE

Dipole array [e a0] for the coupled electron pair approximation variant 0 level of theory, (3,).

CEPA(0) DIPOLE X

CEPA(0) DIPOLE Y

CEPA(0) DIPOLE Z

The three components of the dipole [Debye] for the coupled electron pair approximation variant 0 level of theory. Deprecated in favor of CEPA(0) DIPOLE.

CEPA(0) QUADRUPOLE

Redundant quadrupole array [e a0^2] for the coupled electron pair approximation variant 0 level of theory, (3, 3).

CEPA(0) QUADRUPOLE XX

CEPA(0) QUADRUPOLE XY

CEPA(0) QUADRUPOLE XZ

CEPA(0) QUADRUPOLE YY

CEPA(0) QUADRUPOLE YZ

CEPA(0) QUADRUPOLE ZZ

The six components of the quadrupole [Debye Ang] for the coupled electron pair approximation variant 0 level of theory. Deprecated in favor of CEPA(0) QUADRUPOLE.

CEPA(0) TOTAL ENERGY

CEPA(0) CORRELATION ENERGY

CEPA(1) TOTAL ENERGY

CEPA(1) CORRELATION ENERGY

CEPA(2) TOTAL ENERGY

CEPA(2) CORRELATION ENERGY

CEPA(3) TOTAL ENERGY

CEPA(3) CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the requested variant of coupled electron pair approximation level of theory.

CFOUR ERROR CODE

The non-zero return value from a Cfour execution.

CI DIPOLE

Dipole array [e a0] for the requested configuration interaction level of theory, (3,).

CI DIPOLE X

CI DIPOLE Y

CI DIPOLE Z

The three components of the dipole [Debye] for the requested configuration interaction level of theory and root. Deprecated in favor of CI DIPOLE.

CI QUADRUPOLE

Redundant quadrupole array [e a0^2] for the requested configuration interaction level of theory, (3, 3).

CI QUADRUPOLE XX

CI QUADRUPOLE XY

CI QUADRUPOLE XZ

CI QUADRUPOLE YY

CI QUADRUPOLE YZ

CI QUADRUPOLE ZZ

The six components of the quadrupole [Debye Ang] for the requested configuration interaction level of theory and root. Deprecated in favor of CI QUADRUPOLE.

CI ROOT n -> ROOT m DIPOLE

Transition dipole array [e a0] between roots n and m for the requested configuration interaction level of theory, (3,).

CI ROOT n -> ROOT m DIPOLE X

CI ROOT n -> ROOT m DIPOLE Y

CI ROOT n -> ROOT m DIPOLE Z

The three components of the transition dipole [Debye] between roots n and m for the requested configuration interaction level of theory. Deprecated in favor of CI ROOT n -> ROOT m DIPOLE.

CI ROOT n -> ROOT m QUADRUPOLE

Redundant transition quadrupole array [e a0^2] between roots n and m for the requested configuration interaction level of theory, (3, 3).

CI ROOT n -> ROOT m QUADRUPOLE XX

CI ROOT n -> ROOT m QUADRUPOLE XY

CI ROOT n -> ROOT m QUADRUPOLE XZ

CI ROOT n -> ROOT m QUADRUPOLE YY

CI ROOT n -> ROOT m QUADRUPOLE YZ

CI ROOT n -> ROOT m QUADRUPOLE ZZ

The three components of the transition quadrupole [Debye Ang] between roots n and m for the requested configuration interaction level of theory. Deprecated in favor of CI ROOT n -> ROOT m QUADRUPOLE.

CI ROOT n DIPOLE

Dipole array [e a0] for the requested configuration interaction level of theory and root n, (3,).

CI ROOT n DIPOLE X

CI ROOT n DIPOLE Y

CI ROOT n DIPOLE Z

The three components of the dipole [Debye] for the requested configuration interaction level of theory and root n. Deprecated in favor of CI ROOT n DIPOLE.

CI ROOT n QUADRUPOLE

Redundant quadrupole array [e a0^2] for the requested configuration interaction level of theory and root n, (3, 3).

CI ROOT n QUADRUPOLE XX

CI ROOT n QUADRUPOLE XY

CI ROOT n QUADRUPOLE XZ

CI ROOT n QUADRUPOLE YY

CI ROOT n QUADRUPOLE YZ

CI ROOT n QUADRUPOLE ZZ

The six components of the quadrupole [Debye Ang] for the requested configuration interaction level of theory and root n. Deprecated in favor of CI ROOT n QUADRUPOLE.

CI ROOT n TOTAL ENERGY

CI ROOT n CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the requested configuration interaction level of theory and root n (numbering starts at 0).

CI STATE-AVERAGED TOTAL ENERGY

CI STATE-AVERAGED CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for state-averaged CI/CASSCF levels of theory.

CI TOTAL ENERGY

CI CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the requested configuration interaction level of theory and root.

CISD DIPOLE

Dipole array [e a0] for the configuration interaction singles and doubles level of theory, (3,).

CISD DIPOLE X

CISD DIPOLE Y

CISD DIPOLE Z

The three components of the dipole [Debye] for the configuration interaction singles and doubles level of theory and root. Deprecated in favor of CISD DIPOLE.

CISD QUADRUPOLE

Redundant quadrupole array [e a0^2] for the configuration interaction singles and doubles level of theory, (3, 3).

CISD QUADRUPOLE XX

CISD QUADRUPOLE XY

CISD QUADRUPOLE XZ

CISD QUADRUPOLE YY

CISD QUADRUPOLE YZ

CISD QUADRUPOLE ZZ

The six components of the quadrupole [Debye Ang] for the configuration interaction singles and doubles level of theory and root. Deprecated in favor of CISD QUADRUPOLE.

CISD TOTAL ENERGY

CISD CORRELATION ENERGY

CISDT TOTAL ENERGY

CISDT CORRELATION ENERGY

CISDTQ CORRELATION ENERGY

CISDTQ TOTAL ENERGY

CIn CORRELATION ENERGY

CIn TOTAL ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the labeled configuration interaction level of theory and root. n is CI order for n > 4.

CP-CORRECTED 2-BODY INTERACTION ENERGY

The interaction energy [Eh] considering only two-body interactions, computed with counterpoise correction. Related variable UNCP-CORRECTED 2-BODY INTERACTION ENERGY.

\[E_{\text{IE}} = E_{dimer} - \sum_{monomer}^{n}{E_{monomer}^{\text{CP}}}\]

CURRENT CORRELATION ENERGY

The correlation energy [Eh] corresponding to the CURRENT ENERGY variable.

CURRENT ENERGY

The total electronic energy [Eh] of the most recent stage of a calculation (frequently overwritten). This is the quantity tracked by the geometry optimizer.

CURRENT REFERENCE ENERGY

The total electronic energy [Eh] of the reference stage corresponding to the CURRENT ENERGY variable.

CURRENT DIPOLE

The total dipole [e a0] of the most recent stage of a calculation (frequently overwritten), (3,).

CURRENT GRADIENT

The total electronic gradient [E_h/a0] of the most recent stage of a calculation (frequently overwritten). This is the quantity tracked by the geometry optimizer, ({nat}, 3).

CURRENT DIPOLE GRADIENT

The derivative of the dipole with respect to nuclear perturbations [E_h a0/u] = [(e a0/a0)^2/u] as a degree-of-freedom by dipole component array, (3 * {nat}, 3).

CURRENT HESSIAN

The total electronic Hessian [E_h/a0/a0] of the most recent stage of a calculation, (3 * {nat}, 3 * {nat}).

CUSTOM SCS-MP2 TOTAL ENERGY

CUSTOM SCS-MP2 CORRELATION ENERGY

Changeable quantities based on options. The total electronic energy [Eh] and correlation energy component [Eh] for the MP2-like method formed by any reweighting of MP2 DOUBLES ENERGY for opposite-spin and same-spin contributions, with any singles carried along. Depending on weights, may equal any of MP2, SCS-MP2, SCS(N)-MP2, etc. quantities. Contrast with SCS-MP2 TOTAL ENERGY.

CUSTOM SCS-MP2.5 TOTAL ENERGY

CUSTOM SCS-MP2.5 CORRELATION ENERGY

CUSTOM SCS-MP3 TOTAL ENERGY

CUSTOM SCS-MP3 CORRELATION ENERGY

CUSTOM SCS-LCCD TOTAL ENERGY

CUSTOM SCS-LCCD CORRELATION ENERGY

CUSTOM SCS-OMP2 TOTAL ENERGY

CUSTOM SCS-OMP2 CORRELATION ENERGY

CUSTOM SCS-OMP2.5 TOTAL ENERGY

CUSTOM SCS-OMP2.5 CORRELATION ENERGY

CUSTOM SCS-OMP3 TOTAL ENERGY

CUSTOM SCS-OMP3 CORRELATION ENERGY

CUSTOM SCS-OLCCD TOTAL ENERGY

CUSTOM SCS-OLCCD CORRELATION ENERGY

Changeable quantities based on options. The total electronic energy [Eh] and correlation energy component [Eh] for the method formed by any reweighting of the named method DOUBLES ENERGY for opposite-spin and same-spin contributions, with any singles carried along. Contrast with :samp`SCS-{method} TOTAL ENERGY`.

db_name DATABASE MEAN ABSOLUTE DEVIATION

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.

\[\frac{1}{n}\sum_{rxn}^{n}{| \textsf{\textsl{name}}_{rxn}-\text{REF}_{rxn} | }\]

db_name DATABASE MEAN SIGNED DEVIATION

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.

\[\frac{1}{n}\sum_{rxn}^{n}{\textsf{\textsl{name}}_{rxn}-\text{REF}_{rxn}}\]

db_name DATABASE ROOT-MEAN-SQUARE DEVIATION

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.

\[\sqrt{\frac{1}{n}\sum_{rxn}^{n}{(\textsf{\textsl{name}}_{rxn}-\text{REF}_{rxn})^2}}\]

DCT LAMBDA ENERGY

An energy term in density cumulant theory [Eh]. This term is the 2-electron cumulant’s contribution contribution to the reduced density matrix energy expression. Not recommended for interpretative use except by reduced density matrix specialists.

DCT SCF ENERGY

An energy term in density cumulant theory [Eh]. This term is the 1-electron reduced density matrix (1RDM) contribution to the reduced density matrix energy expression, plus the contribution of the antisymmetrized product of 1RDMs. Not recommended for interpretative use except by reduced density matrix specialists.

DCT THREE-PARTICLE ENERGY

The three-particle correlation energy correction [Eh] in density cumulant theory, akin to (T) CORRECTION ENERGY in coupled-cluster.

DCT TOTAL ENERGY

Total energy [Eh] in density cumulant theory. Sum of DCT SCF ENERGY, DCT LAMBDA ENERGY, and DCT THREE-PARTICLE ENERGY when present.

DETCI AVG DVEC NORM

A measure of configuration interaction convergence.

DFT FUNCTIONAL TOTAL ENERGY

The total electronic energy [Eh] for the underlying functional of the requested DFT method, without any dispersion correction; the first four terms in Eq. (4) or (1). Quantity \(E_{\text{FCTL}}\) in Eqs. (4) and (1). Unless the method includes a dispersion correction, this quantity is equal to SCF TOTAL ENERGY.

DFT TOTAL ENERGY

The total electronic energy [Eh] for the requested DFT method, \(E_{\text{DFT}}\) in Eq. (1).

\begin{align*} E_{\text{DFT}} & = E_{NN} + E_{1e^-} + E_{2e^-} + E_{xc} + E_{\text{-D}} + E_{\text{DH}} \\ & = E_{\text{FCTL}} + E_{\text{-D}} + E_{\text{DH}} \\ & = E_{\text{SCF}} + E_{\text{DH}} \end{align*}

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.

DFT TOTAL GRADIENT

The total electronic gradient [E_h/a0] of the requested DFT method, ({nat}, 3).

DFT DIPOLE GRADIENT

The derivative of the requested DFT method dipole [E_h a0/u] = [(e a0/a0)^2/u] with respect to nuclear perturbations as a degree-of-freedom by dipole component array, (3 * {nat}, 3).

DFT TOTAL HESSIAN

The total electronic second derivative [Eh/a0/a0] for the requested DFT method, (3 * {nat}, 3 * {nat}).

DFT XC ENERGY

The functional energy contribution [Eh] to the total SCF energy (DFT only). Quantity \(E_{xc}\) in Eqs. (4) and (1).

DFT VV10 ENERGY

The VV10 nonlocal contribution [Eh] to the total SCF energy (DFT only). Included in DFT FUNCTIONAL TOTAL ENERGY.

DISPERSION CORRECTION ENERGY

fctl DISPERSION CORRECTION ENERGY

The dispersion correction [Eh] appended to an underlying functional when a DFT-D method is requested. Quantity \(E_{\text{-D}}\) in Eqs. (4) and (1). When dispersion parameters are untweaked for a functional and dispersion level, labeled QCVariable also defined.

DOUBLE-HYBRID CORRECTION ENERGY

The scaled MP2 correlation energy correction [Eh] appended to an underlying functional when a DH-DFT method is requested. Quantity \(E_{\text{DH}}\) in Eq. (1).

DMA DISTRIBUTED MULTIPOLES

Distributed multipoles in units given by GDMA_MULTIPOLE_UNITS with the row index corresponding to the site and the column index referencing the multipole component. Both indices are zero based, and the Qlm components of the multipoles are ordered as Q00, Q10, Q11c, Q11s, Q20, Q21c, Q21s, Q22c, Q22s, etc.

DMA TOTAL MULTIPOLES

Distributed multipoles as a single row, whose columns are the total multipoles, translated to GDMA_ORIGIN, and summed.

DMRG-SCF TOTAL ENERGY

The total DMRG total electonic energy [Eh]. Not unique because oribital spaces vary.

DMRG-CASPT2 TOTAL ENERGY

The total DMRG plus CASPT2 total electonic energy [Eh] . Not unique because orbital spaces vary.

EFP DISP ENERGY

EFP ELST ENERGY

EFP EXCH ENERGY

EFP IND ENERGY

Respectively, the dispersion, electrostatics, exchange, and induction components of the total electronic interaction energy [Eh] for EFP/EFP computations. The sum of these four components yields EFP TOTAL ENERGY.

EFP TOTAL ENERGY

The total electronic interaction energy [Eh] for EFP/EFP computations.

EFP TORQUE

The torque, not gradient for EFP/EFP computations.

ENTHALPY

Total enthalpy H [Eh] at given temperature.

ENTHALPY CORRECTION

Sum of electronic, translational, rotational, and vibrational corrections [Eh] to the enthalpy at given temperature.

ESP AT CENTER n

Property of electrostatic potential [Eh / e] at location, usually atom center, n.

FCI TOTAL ENERGY

FCI CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the full configuration interaction level of theory.

GIBBS FREE ENERGY

Total Gibbs free energy [Eh], free enthalpy at given temperature.

GIBBS FREE ENERGY CORRECTION

Sum of electronic, translational, rotational, and vibrational corrections [Eh] to the free enthalpy at given temperature.

GRID ELECTRONS TOTAL

GRID ELECTRONS ALPHA

GRID ELECTRONS BETA

The number of electrons integrated by the xc quadrature grid.

HF TOTAL ENERGY

The total electronic energy [Eh] for the Hartree–Fock method, without any dispersion correction; the first three (or four, since \(E_{xc} = 0\)) terms in Eq. (4). Quantity \(E_{\text{HF}}\) in Eq. (4).

HF TOTAL GRADIENT

The total electronic gradient [E_h/a0] of the Hartree–Fock method, ({nat}, 3).

HF DIPOLE GRADIENT

The derivative of the Hartree–Fock method dipole [E_h a0/u] = [(e a0/a0)^2/u] with respect to nuclear perturbations as a degree-of-freedom by dipole component array, (3 * {nat}, 3).

HF TOTAL HESSIAN

The total electronic second derivative [Eh/a0/a0] for the Hartree-Fock method, (3 * {nat}, 3 * {nat}).

LCCD TOTAL ENERGY

LCCD CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the linearized coupled cluster doubles level of theory.

LCCSD TOTAL ENERGY

LCCSD CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the linearized coupled cluster singles and doubles level of theory.

LCC2 (+LMP2) TOTAL ENERGY

The total electronic energy [Eh] for the local CC2 level of theory.

LCCSD (+LMP2) TOTAL ENERGY

The total electronic energy [Eh] for the local CCSD level of theory.

LOWDIN CHARGES

Property of partial atomic charges [e] by the method of Löwdin, (nat,).

MAYER INDICES

Property of Mayer bond indices, (nat, nat).

MBIS CHARGES

MBIS DIPOLES

MBIS OCTUPOLES

MBIS QUADRUPOLES

Per-atom charges [e], dipoles [e a0], quadrupoles [e a0^2], and octupoles [e a0^3] resulting from partitioning the total electron density through the Minimal Basis Iterative Stockholder (MBIS) Charge Partitioning Scheme.

MBIS FREE ATOM n VOLUME

Free-atom volume [a0^3] for atom n, computed using the MBIS charge partitioning scheme. Free atom densities are computed at the same level of theory as the parent MBIS calculation, with UHF turned on as needed.

MBIS RADIAL MOMENTS <R^3>

Per-atom expectation value of r^3 [a0^3], equivalent to the volume of the MBIS-partitioned density.

MBIS VALENCE WIDTHS

Per-atom density width [a0] of the associated valence charge computed from an MBIS partitioned density. Equivalent to the inverse of the linear decay rate of the atomic density.

MBIS VOLUME RATIOS

Per-atom ratio between the atomic volume (<R^3>) and the free-atomic volume, unitless.

MCSCF TOTAL ENERGY

Multiconfigurational self-consistent-field energy [Eh] in the course of a configuration interaction computation. May be single-root or state-averaged.

mtd DIPOLE

Dipole array [e a0] for the named method, (3,).

mtd DIPOLE X

mtd DIPOLE Y

mtd DIPOLE Z

The three components of the named method dipole [Debye]. Deprecated in favor of mtd DIPOLE.

mtd QUADRUPOLE

Redundant quadrupole array [e a0^2] for the named method, (3, 3).

mtd QUADRUPOLE XX

mtd QUADRUPOLE XY

mtd QUADRUPOLE XZ

mtd QUADRUPOLE YY

mtd QUADRUPOLE YZ

mtd QUADRUPOLE ZZ

The six components of the named method quadrupole [Debye Ang]. Deprecated in favor of mtd QUADRUPOLE.

mtd OCTUPOLE

Redundant octupole array [e a0^3] for the named method, (3, 3, 3).

mtd OCTUPOLE XXX

mtd OCTUPOLE XXY

mtd OCTUPOLE XXZ

mtd OCTUPOLE XYY

mtd OCTUPOLE XYZ

mtd OCTUPOLE XZZ

mtd OCTUPOLE YYY

mtd OCTUPOLE YYZ

mtd OCTUPOLE YZZ

mtd OCTUPOLE ZZZ

The ten components of the named method octupole [Debye Ang^2]. Deprecated in favor of mtd OCTUPOLE.

mtd HEXADECAPOLE

Redundant hexadecapole array [e a0^4] for the named method, (3, 3, 3, 3).

mtd HEXADECAPOLE XXXX

mtd HEXADECAPOLE XXXY

mtd HEXADECAPOLE ZZZZ

The 15 components of the named method hexadecapole [Debye Ang^3]. Deprecated in favor of mtd HEXADECAPOLE.

mtd 32-POLE

Redundant 32-pole array [e a0^5] for the named method, (3, 3, 3, 3, 3).

mtd 32-POLE XXXXX

mtd 32-POLE XXXXY

mtd 32-POLE ZZZZZ

The 21 components of the named method 32-pole [Debye Ang^4]. Deprecated in favor of mtd 32-POLE.

mtd 64-POLE

Redundant 64-pole array [e a0^6] for the named method, (3, 3, 3, 3, 3, 3).

mtd 64-POLE XXXXXX

mtd 64-POLE XXXXXY

mtd 64-POLE ZZZZZZ

The 28 components of the named method 64-pole [Debye Ang^5]. Deprecated in favor of mtd 64-POLE.

mtd 128-POLE

Redundant 128-pole array [e a0^7] for the named method, (3, 3, 3, 3, 3, 3, 3).

mtd 128-POLE XXXXXXX

mtd 128-POLE XXXXXXY

mtd 128-POLE ZZZZZZZ

The 36 components of the named method 128-pole [Debye Ang^6]. Deprecated in favor of mtd 128-POLE.

MP2 TOTAL ENERGY

MP2 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the MP2 level of theory.

MP2 TOTAL GRADIENT

The total electronic gradient [E_h/a0] of the MP2 level of theory, ({nat}, 3).

MP2 DIPOLE GRADIENT

The derivative of the MP2 level of theory dipole [E_h a0/u] = [(e a0/a0)^2/u] with respect to nuclear perturbations as a degree-of-freedom by dipole component array, (3 * {nat}, 3).

MP2 TOTAL HESSIAN

The total electronic second derivative [Eh/a0/a0] for the MP2 level of theory, (3 * {nat}, 3 * {nat}).

MP2.5 TOTAL ENERGY

MP2.5 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the MP2.5 level of theory.

MP3 TOTAL ENERGY

MP3 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the MP3 level of theory.

MP4(T) CORRECTION ENERGY

The MP4 triples component [Eh]. Quantity is second right-hand term in Eq. (2).

MP4(SDQ) TOTAL ENERGY

MP4(SDQ) CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the MP4 singles, doubles, quadruples level of theory. Quantity MP4(SDQ) CORRELATION ENERGY is first right-hand term in Eq. (2).

MP4 TOTAL ENERGY

MP4 CORRELATION ENERGY

MP4(SDTQ) TOTAL ENERGY

MP4(SDTQ) CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the full MP4 level of theory. Quantity MP4 CORRELATION ENERGY / MP4(SDTQ) CORRELATION ENERGY is left-hand term in Eq. (2).

(2)\[E_{\text{MP4}} = E_{\text{MP4(SDQ)}} + E_{\text{MP4(T)}}\]

MPn TOTAL ENERGY

MPn CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the labeled Møller–Plesset perturbation theory level. n is MP perturbation order.

MP2 DOUBLES ENERGY

MP2.5 DOUBLES ENERGY

MP3 DOUBLES ENERGY

CEPA(0) DOUBLES ENERGY

CEPA(1) DOUBLES ENERGY

CEPA(2) DOUBLES ENERGY

CEPA(3) DOUBLES ENERGY

CISD DOUBLES ENERGY

QCISD DOUBLES ENERGY

LCCD DOUBLES ENERGY

CCD DOUBLES ENERGY

LCCSD DOUBLES ENERGY

CCSD DOUBLES ENERGY

OMP2 DOUBLES ENERGY

OMP2.5 DOUBLES ENERGY

OMP3 DOUBLES ENERGY

OLCCD DOUBLES ENERGY

The doubles portion [Eh] of the named correlation energy including same-spin and opposite-spin correlations.

MP2 SINGLES ENERGY

MP2.5 SINGLES ENERGY

MP3 SINGLES ENERGY

CEPA(0) SINGLES ENERGY

CEPA(1) SINGLES ENERGY

CEPA(2) SINGLES ENERGY

CEPA(3) SINGLES ENERGY

CISD SINGLES ENERGY

QCISD SINGLES ENERGY

LCCD SINGLES ENERGY

CCD SINGLES ENERGY

LCCSD SINGLES ENERGY

CCSD SINGLES ENERGY

OLCCD SINGLES ENERGY

The singles portion [Eh] of the named correlation energy. Zero except in ROHF.

MP2 SAME-SPIN CORRELATION ENERGY

MP2.5 SAME-SPIN CORRELATION ENERGY

MP3 SAME-SPIN CORRELATION ENERGY

CEPA(0) SAME-SPIN CORRELATION ENERGY

CEPA(1) SAME-SPIN CORRELATION ENERGY

CEPA(2) SAME-SPIN CORRELATION ENERGY

CEPA(3) SAME-SPIN CORRELATION ENERGY

CISD SAME-SPIN CORRELATION ENERGY

QCISD SAME-SPIN CORRELATION ENERGY

ACPF SAME-SPIN CORRELATION ENERGY

AQCC SAME-SPIN CORRELATION ENERGY

LCCD SAME-SPIN CORRELATION ENERGY

CCD SAME-SPIN CORRELATION ENERGY

LCCSD SAME-SPIN CORRELATION ENERGY

CCSD SAME-SPIN CORRELATION ENERGY

OLCCD SAME-SPIN CORRELATION ENERGY

The unscaled portion [Eh] of the named correlation energy from same-spin or triplet doubles correlations.

MP2 OPPOSITE-SPIN CORRELATION ENERGY

MP2.5 OPPOSITE-SPIN CORRELATION ENERGY

MP3 OPPOSITE-SPIN CORRELATION ENERGY

CEPA(0) OPPOSITE-SPIN CORRELATION ENERGY

CEPA(1) OPPOSITE-SPIN CORRELATION ENERGY

CEPA(2) OPPOSITE-SPIN CORRELATION ENERGY

CEPA(3) OPPOSITE-SPIN CORRELATION ENERGY

CISD OPPOSITE-SPIN CORRELATION ENERGY

QCISD OPPOSITE-SPIN CORRELATION ENERGY

ACPF OPPOSITE-SPIN CORRELATION ENERGY

AQCC OPPOSITE-SPIN CORRELATION ENERGY

LCCD OPPOSITE-SPIN CORRELATION ENERGY

CCD OPPOSITE-SPIN CORRELATION ENERGY

LCCSD OPPOSITE-SPIN CORRELATION ENERGY

CCSD OPPOSITE-SPIN CORRELATION ENERGY

OLCCD OPPOSITE-SPIN CORRELATION ENERGY

The unscaled portion [Eh] of the named correlation energy from opposite-spin or singlet doubles correlations.

MRPT TOTAL ENERGY

MP2-CCSD TOTAL ENERGY

MRCC TOTAL ENERGY

Energies [Eh] from correlated multi-reference theories.

MULLIKEN CHARGES

Property of partial atomic charges [e] by the method of Mulliken, (nat,).

NAUX (SCF)

NAUX (CC)

Convenience storage of number of functions [] in the auxiliary basis set for named stage of the calculation.

NBODY (i, j, ..., k)@(a, b, ..., c) TOTAL ENERGY

The total energy [Eh] of a component of the requested N-Body energy. The first parenthetical list over i, j, …, k enumerates molecular fragments included in the computation in 1-indexed, input-file order, while the second enumerates list over a, b, …, c enumerates which fragments contribute basis functions to the computation. For example, (1, 2)@(1, 2, 3, 4) indicates that the fragments 1 and 2 are explicitly included in the energy computation, with basis functions from each of fragments 1, 2, 3, & 4 included in the basis set. Therefore, the basis functions from fragments 3 and 4 are included as ghost functions within the energy computation.

NUCLEAR REPULSION ENERGY

The nuclear repulsion energy contribution [Eh] to the total SCF energy. Quantity \(E_{NN}\) in Eq. (4).

(3)\[E_{NN} = \sum_{i, j<i}^{N_{atom}}\frac{Z_i Z_j}{|\mathbf{R}_i - \mathbf{R}_j|}\]

OCEPA(0) TOTAL ENERGY

OCEPA(0) CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the orbital-optimized CEPA(0) level of theory.

OLCCD TOTAL ENERGY

OLCCD CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the orbital-optimized linearized coupled cluster doubles level of theory.

OLCCD REFERENCE CORRECTION ENERGY

The additional correction to the SCF reference energy [Eh] for the orbital-optimized linearized coupled cluster doubles level of theory.

OMP2 TOTAL ENERGY

OMP2 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the orbital-optimized MP2 level of theory.

OMP2.5 TOTAL ENERGY

OMP2.5 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the orbital-optimized MP2.5 level of theory.

OMP3 TOTAL ENERGY

OMP3 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the orbital-optimized MP3 level of theory.

ONE-ELECTRON ENERGY

The one-electron energy contribution [Eh] to the total SCF energy. Quantity \(E_{1e^-}\) in Eq. (4).

PCM POLARIZATION ENERGY

The energy contribution [Eh] from the polarizable continuum model for solvation.

PE ENERGY

The energy contribution [Eh] from the polarizable embedding model for solvation.

QCISD TOTAL ENERGY

QCISD CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the quadratic configuration interaction singles and doubles level of theory.

QCISD(T) TOTAL ENERGY

QCISD(T) CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the quadratic configuration interaction singles and doubles with perturbative triples correction level of theory.

SAPT DISP ENERGY

SAPT ELST ENERGY

SAPT EXCH ENERGY

SAPT IND ENERGY

Respectively, the dispersion, electrostatics, exchange, and induction components of the total electronic interaction energy [Eh] for the requested SAPT level of theory. The sum of these four components yields SAPT TOTAL ENERGY.

SAPT TOTAL ENERGY

SAPT ENERGY

The total electronic interaction energy [Eh] for the requested SAPT level of theory.

SAPT ELST10,R ENERGY

An electrostatics-classified SAPT term energy [Eh] implemented for SAPT0.

SAPT ELST EXTERN-EXTERN ENERGY

Electrostatic interaction [Eh] between the point charges in fragments A and B in F/I-SAPT.

SAPT EXCH10 ENERGY

An exchange-classified SAPT term energy [Eh] implemented for SAPT0.

SAPT EXCH10(S^2) ENERGY

An exchange-classified SAPT term energy [Eh] implemented for SAPT0.

SAPT IND20,R ENERGY

SAPT EXCH-IND20,R ENERGY

SAPT IND20,U ENERGY

SAPT EXCH-IND20,U ENERGY

An induction-classified SAPT term energy [Eh] implemented for SAPT0.

SAPT DISP20 ENERGY

SAPT EXCH-DISP20 ENERGY

A dispersion-classified SAPT term energy [Eh] implemented for SAPT0.

SAPT EXCH-DISP20(S^INF) ENERGY

A dispersion-classified SAPT term energy [Eh] implemented for SAPT0. See Second-Order Exchange Terms without Single-Exchange Approximation.

SAPT SAME-SPIN DISP20 ENERGY

SAPT SAME-SPIN EXCH-DISP20 ENERGY

The portion of SAPT DISP20 ENERGY or SAPT EXCH-DISP20 ENERGY resulting from from same-spin or triplet doubles correlations.

SAPT HF(2) ENERGY ABC(HF)

The total Hartree–Fock energy [Eh] of the supersystem implemented for F/I-SAPT.

SAPT HF(2) ENERGY AC(0)

The Hartree–Fock energy [Eh] of subsystems A and C implemented for F/I-SAPT.

SAPT HF(2) ENERGY BC(0)

The Hartree–Fock energy [Eh] of subsystems B and C implemented for F/I-SAPT.

SAPT HF(2) ENERGY A(0)

The Hartree–Fock energy [Eh] of subsystem A implemented for F/I-SAPT.

SAPT HF(2) ENERGY B(0)

The Hartree–Fock energy [Eh] of subsystem B implemented for F/I-SAPT.

SAPT HF(2) ENERGY AC(HF)

The Hartree–Fock localized energy [Eh] of subsystems A and C implemented for F/I-SAPT.

SAPT HF(2) ENERGY BC(HF)

The Hartree–Fock localized energy [Eh] of subsystems B and C implemented for F/I-SAPT.

SAPT HF(2) ENERGY AB(HF)

The Hartree–Fock localized energy [Eh] of subsystems A and B implemented for F/I-SAPT.

SAPT HF(2) ENERGY A(HF)

The Hartree–Fock localized energy [Eh] of subsystem A implemented for F/I-SAPT.

SAPT HF(2) ENERGY B(HF)

The Hartree–Fock localized energy [Eh] of subsystem B implemented for F/I-SAPT.

SAPT HF(2) ENERGY C

The Hartree–Fock energy [Eh] of subsystem C implemented for F/I-SAPT.

SAPT HF(2) ENERGY HF

The FI-SAPT Hartree–Fock interaction energy [Eh] implemented for F/I-SAPT.

SAPT ELST12,R ENERGY

An electrostatics-classified SAPT term energy [Eh] implemented for SAPT2.

SAPT EXCH11(S^2) ENERGY

SAPT EXCH12(S^2) ENERGY

An exchange-classified SAPT term energy [Eh] implemented for SAPT2.

SAPT IND22 ENERGY

SAPT EXCH-IND22 ENERGY

An induction-classified SAPT term energy [Eh] implemented for SAPT2.

SAPT DISP21 ENERGY

A dispersion-classified SAPT term energy [Eh] implemented for SAPT2+.

SAPT DISP22(SDQ) ENERGY

SAPT DISP22(T) ENERGY

SAPT EST.DISP22(T) ENERGY

Dispersion-classified MBPT-based SAPT term energy [Eh] implemented for SAPT2+.

SAPT DISP2(CCD) ENERGY

SAPT DISP22(S)(CCD) ENERGY

SAPT DISP22(T)(CCD) ENERGY

SAPT EST.DISP22(T)(CCD) ENERGY

Dispersion-classified coupled-cluster-based SAPT term energy [Eh] implemented for SAPT2+.

SAPT ELST13,R ENERGY

An electrostatics-classified SAPT term energy [Eh] implemented for SAPT2+(3).

SAPT IND30,R ENERGY

SAPT IND-DISP30 ENERGY

SAPT EXCH-IND30,R ENERGY

A induction-classified SAPT term energy [Eh] implemented for SAPT2+3.

SAPT DISP30 ENERGY

SAPT EXCH-DISP30 ENERGY

SAPT EXCH-IND-DISP30 ENERGY

A dispersion-classified SAPT term energy [Eh] implemented for SAPT2+3.

SAPT ALPHA

SAPT exchange-scaling alpha.

SAPT CT ENERGY

SAPT charge-transfer energy.

SAPT HF TOTAL ENERGY

An induction-classified correction from HF implemented for SAPT0. Value varies by SAPT level.

SAPT MP2 CORRELATION ENERGY

An induction-classified correction from MP2 implemented for SAPT2. Value varies by SAPT level.

SAPT0 DISP ENERGY

SAPT0 ELST ENERGY

SAPT0 EXCH ENERGY

SAPT0 IND ENERGY

SSAPT0 DISP ENERGY

SSAPT0 ELST ENERGY

SSAPT0 EXCH ENERGY

SSAPT0 IND ENERGY

SAPT2 DISP ENERGY

SAPT2 ELST ENERGY

SAPT2 EXCH ENERGY

SAPT2 IND ENERGY

SAPT2+ DISP ENERGY

SAPT2+ ELST ENERGY

SAPT2+ EXCH ENERGY

SAPT2+ IND ENERGY

SAPT2+(3) DISP ENERGY

SAPT2+(3) ELST ENERGY

SAPT2+(3) EXCH ENERGY

SAPT2+(3) IND ENERGY

SAPT2+3 DISP ENERGY

SAPT2+3 ELST ENERGY

SAPT2+3 EXCH ENERGY

SAPT2+3 IND ENERGY

Respectively, the dispersion, electrostatics, exchange, and induction components of the total electronic interaction energy [Eh] for the given SAPT level of theory. The sum of these four components yields the SAPT Level TOTAL ENERGY

SAPT0 TOTAL ENERGY

SSAPT0 TOTAL ENERGY

SAPT2 TOTAL ENERGY

SAPT2+ TOTAL ENERGY

SAPT2+(3) TOTAL ENERGY

SAPT2+3 TOTAL ENERGY

The total electronic interaction energy [Eh] for the labeled SAPT level of theory.

SAPT2+(CCD) DISP ENERGY

SAPT2+(CCD) ELST ENERGY

SAPT2+(CCD) EXCH ENERGY

SAPT2+(CCD) IND ENERGY

SAPT2+(3)(CCD) DISP ENERGY

SAPT2+(3)(CCD) ELST ENERGY

SAPT2+(3)(CCD) EXCH ENERGY

SAPT2+(3)(CCD) IND ENERGY

SAPT2+3(CCD) DISP ENERGY

SAPT2+3(CCD) ELST ENERGY

SAPT2+3(CCD) EXCH ENERGY

SAPT2+3(CCD) IND ENERGY

Respectively, the dispersion, electrostatics, exchange, and induction components of the total electronic interaction energy [Eh] for the given SAPT level of theory that incorporates coupled-cluster dispersion. The sum of these four components yields the SAPT Level TOTAL ENERGY

SAPT2+(CCD) TOTAL ENERGY

SAPT2+(3)(CCD) TOTAL ENERGY

SAPT2+3(CCD) TOTAL ENERGY

The total electronic interaction energy [Eh] for the labeled SAPT level of theory that incorporates coupled-cluster dispersion.

SAPT2+DMP2 DISP ENERGY

SAPT2+DMP2 ELST ENERGY

SAPT2+DMP2 EXCH ENERGY

SAPT2+DMP2 IND ENERGY

SAPT2+(3)DMP2 DISP ENERGY

SAPT2+(3)DMP2 ELST ENERGY

SAPT2+(3)DMP2 EXCH ENERGY

SAPT2+(3)DMP2 IND ENERGY

SAPT2+3DMP2 DISP ENERGY

SAPT2+3DMP2 ELST ENERGY

SAPT2+3DMP2 EXCH ENERGY

SAPT2+3DMP2 IND ENERGY

SAPT2+(CCD)DMP2 DISP ENERGY

SAPT2+(CCD)DMP2 ELST ENERGY

SAPT2+(CCD)DMP2 EXCH ENERGY

SAPT2+(CCD)DMP2 IND ENERGY

SAPT2+(3)(CCD)DMP2 DISP ENERGY

SAPT2+(3)(CCD)DMP2 ELST ENERGY

SAPT2+(3)(CCD)DMP2 EXCH ENERGY

SAPT2+(3)(CCD)DMP2 IND ENERGY

SAPT2+3(CCD)DMP2 DISP ENERGY

SAPT2+3(CCD)DMP2 ELST ENERGY

SAPT2+3(CCD)DMP2 EXCH ENERGY

SAPT2+3(CCD)DMP2 IND ENERGY

Respectively, the dispersion, electrostatics, exchange, and induction components of the total electronic interaction energy [Eh] for the given SAPT level of theory that incorporates MP2 induction correction. The sum of these four components yields the SAPT Level TOTAL ENERGY

SAPT2+DMP2 TOTAL ENERGY

SAPT2+(3)DMP2 TOTAL ENERGY

SAPT2+3DMP2 TOTAL ENERGY

SAPT2+(CCD)DMP2 TOTAL ENERGY

SAPT2+(3)(CCD)DMP2 TOTAL ENERGY

SAPT2+3(CCD)DMP2 TOTAL ENERGY

The total electronic interaction energy [Eh] for the labeled SAPT level of theory that incorporates MP2 induction correction.

SCF ITERATIONS

ADC ITERATIONS

CCSD ITERATIONS

OPTIMIZATION ITERATIONS

Number of iterations [] in the named iterative method or optimization procedure.

SCF DIPOLE

Dipole array [e a0] for the SCF stage, (3,).

SCF DIPOLE X

SCF DIPOLE Y

SCF DIPOLE Z

The three components of the SCF dipole [Debye]. Deprecated in favor of SCF DIPOLE.

SCF QUADRUPOLE

Redundant quadrupole array [e a0^2] for the SCF stage, (3, 3).

SCF QUADRUPOLE XX

SCF QUADRUPOLE XY

SCF QUADRUPOLE XZ

SCF QUADRUPOLE YY

SCF QUADRUPOLE YZ

SCF QUADRUPOLE ZZ

The six components of the SCF quadrupole [Debye Ang]. Deprecated in favor of SCF QUADRUPOLE.

SCF TOTAL ENERGY

The total electronic energy [Eh] of the SCF stage of the calculation. The method CORRELATION ENERGY variables from subsequent stages of a calculation are often the corresponding method TOTAL ENERGY variables less this quantity. Constructed from Eq. (4), where this quantity is \(E_{\text{SCF}}\).

\begin{align*} E_{\text{SCF}} & = E_{NN} + E_{1e^-} + E_{2e^-} + E_{xc} + E_{\text{-D}} \\ & = E_{\text{FCTL/HF}} + E_{\text{-D}} \end{align*}

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.

SCF TOTAL GRADIENT

The total electronic gradient [E_h/a0] of the SCF stage of the calculation, ({nat}, 3).

SCF DIPOLE GRADIENT

The derivative of the SCF stage dipole [E_h a0/u] = [(e a0/a0)^2/u] with respect to nuclear perturbations as a degree-of-freedom by dipole component array, (3 * {nat}, 3).

SCF TOTAL HESSIAN

The total electronic second derivative [Eh/a0/a0] for the SCF stage, (3 * {nat}, 3 * {nat}).

SCF STABILITY EIGENVALUES

Array of eigenvalues from UHF or ROHF stability analysis.

SCS-CCSD TOTAL ENERGY

SCS-CCSD CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the CCSD-like method formed by reweighting CCSD DOUBLES ENERGY by 1.27 opposite-spin and 1.13 same-spin contributions, with any singles carried along.

SCS-MP2 TOTAL ENERGY

SCS-MP2 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the MP2-like method formed by reweighting MP2 DOUBLES ENERGY by 6/5 opposite-spin and 1/3 same-spin contributions, with any singles carried along.

SCS-MP2-VDW TOTAL ENERGY

SCS-MP2-VDW CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the MP2-like method formed by reweighting MP2 DOUBLES ENERGY by 1.28 opposite-spin and 0.50 same-spin contributions, with any singles carried along. DOI: 10.1080/00268970802641242

SCS(N)-MP2 TOTAL ENERGY

SCS(N)-MP2 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the MP2-like method formed by reweighting MP2 DOUBLES ENERGY by 0 opposite-spin and 1.76 same-spin contributions, with any singles carried along. doi: 10.1021/ct6002737

SCS(N)-OMP2 CORRELATION ENERGY

SCS(N)-OMP2 TOTAL ENERGY

SCSN-OMP2 CORRELATION ENERGY

SCSN-OMP2 TOTAL ENERGY

Two spellings of a discontinued QCVariable that may still appear because the code is frozen pending an update.

SCS-OMP2 TOTAL ENERGY

SCS-OMP2 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the OMP2-like method formed by reweighting OMP2 DOUBLES ENERGY by 6/5 opposite-spin and 1/3 same-spin contributions, with any singles carried along.

SCS-MP3 TOTAL ENERGY

SCS-MP3 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the MP3-like method formed by reweighting the difference between MP3 DOUBLES ENERGY and MP2 DOUBLES ENERGY by 0.25, atop the SCS-MP2 energy, with any singles carried along.

SCS-OMP3 TOTAL ENERGY

SCS-OMP3 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the OMP3-like method formed by reweighting the difference between OMP3 DOUBLES ENERGY and OMP2 DOUBLES ENERGY by 0.25, atop the SCS-OMP2 energy, with any singles carried along.

SOS-MP2 TOTAL ENERGY

SOS-MP2 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the MP2-like method formed by reweighting MP2 DOUBLES ENERGY by 1.3 opposite-spin and 0 same-spin contributions, with any singles carried along.

SOS-OMP2 TOTAL ENERGY

SOS-OMP2 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the OMP2-like method formed by reweighting OMP2 DOUBLES ENERGY by 1.2 opposite-spin and 0 same-spin contributions, with any singles carried along.

SOS-OMP3 TOTAL ENERGY

SOS-OMP3 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the OMP3-like method formed by reweighting the difference between OMP3 DOUBLES ENERGY and OMP2 DOUBLES ENERGY by 0.25, atop the SOS-OMP2 energy using non-canonical weighting, with any singles carried along.

SOS-PI-MP2 TOTAL ENERGY

SOS-PI-MP2 CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the MP2-like method formed by reweighting MP2 DOUBLES ENERGY by 1.4 opposite-spin and 0 same-spin contributions, with any singles carried along.

TDDFT ROOT 0 -> ROOT m EXCITATION ENERGY - h SYMMETRY

TD-fctl ROOT 0 -> ROOT m EXCITATION ENERGY - h SYMMETRY

ADC ROOT 0 -> ROOT m EXCITATION ENERGY - h SYMMETRY

EOM-CCSD ROOT 0 -> ROOT m EXCITATION ENERGY - h SYMMETRY

The excitation energy of given method from ground state to root m in h symmetry (if available). DFT functional labeled if canonical.

TDDFT ROOT n TOTAL ENERGY - h SYMMETRY

TD-fctl ROOT n TOTAL ENERGY - h SYMMETRY

ADC ROOT n TOTAL ENERGY - h SYMMETRY

EOM-CCSD ROOT n TOTAL ENERGY - h SYMMETRY

The total energy of given method from ground state to root m in h symmetry.

ADC ROOT 0 -> ROOT m CORRELATION ENERGY - h SYMMETRY

EOM-CCSD ROOT 0 -> ROOT m CORRELATION ENERGY - h SYMMETRY

The correlation energy of given method from ground state reference energy to root m in h symmetry.

TD-fctl ROOT 0 -> ROOT m OSCILLATOR STRENGTH (LEN) - h SYMMETRY

TD-fctl ROOT 0 -> ROOT m OSCILLATOR STRENGTH (VEL) - h SYMMETRY

The oscillator strength in length or velocity gauge of named method from ground state to root m in h symmetry (if available). DFT functional labeled if canonical.

TD-fctl ROOT 0 -> ROOT m ROTATORY STRENGTH (LEN) - h SYMMETRY

TD-fctl ROOT 0 -> ROOT m ROTATORY STRENGTH (VEL) - h SYMMETRY

The rotatory strength in length or velocity gauge of named method from ground state to root m in h symmetry (if available). DFT functional labeled if canonical.

THERMAL ENERGY

Total thermal energy E [Eh] at given temperature.

THERMAL ENERGY CORRECTION

Sum of electronic, translational, rotational, and vibrational corrections [Eh] to the thermal energy at given temperature.

TWO-ELECTRON ENERGY

The two-electron energy contribution [Eh] to the total SCF energy. Quantity \(E_{2e^-}\) in Eq. (4).

UNCP-CORRECTED 2-BODY INTERACTION ENERGY

The interaction energy [Eh] considering only two-body interactions, computed without counterpoise correction. Related variable CP-CORRECTED 2-BODY INTERACTION ENERGY.

\[E_{\text{IE}} = E_{dimer} - \sum_{monomer}^{n}{E_{monomer}^{\text{unCP}}}\]

WIBERG LOWDIN INDICES

Property of Wiberg bond indices using orthogonal Löwdin orbitals, (nat, nat).

ZAPTn TOTAL ENERGY

ZAPTn CORRELATION ENERGY

The total electronic energy [Eh] and correlation energy component [Eh] for the labeled Z-averaged perturbation theory level. n is ZAPT perturbation order.

ZERO K ENTHALPY

Total electronic and zero-point energy [Eh] at 0 [K].

ZPVE

Vibrational zero-point energy [Eh] at 0 [K].