.. * NOTES (LAB 3-26-2012) * Any PSI variable added to the codebase should be added to this list (variables in the psi variable by module list will show up black and un-clickable if an entry isn't present here). * INCLUDE UNITS! * ALPHABETIZE! .. include:: autodoc_abbr_options_c.rst .. _`apdx:psivariables_alpha`: 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. .. psivar:: (T) CORRECTION ENERGY The coupled-cluster perturbative triples correction [H]. .. psivar:: A-(T) CORRECTION ENERGY The coupled-cluster asymmetric perturbative triples correction [H]. .. psivar:: MP4(T) CORRECTION ENERGY The MP4 triples component [H]. Quantity is second right-hand term in Eq. :eq:`MP4terms`. .. psivar:: 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 [H]. .. psivar:: 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. .. psivar:: 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. .. psivar:: ACPF TOTAL ENERGY ACPF CORRELATION ENERGY The total electronic energy [H] and correlation energy component [H] for the averaged coupled-pair functional level of theory. .. psivar:: 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. .. psivar:: 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. .. psivar:: AQCC TOTAL ENERGY AQCC CORRELATION ENERGY The total electronic energy [H] and correlation energy component [H] for the averaged quadratic coupled-cluster level of theory. .. psivar:: BRUECKNER CONVERGED Value 1 (0) when the Brueckner orbitals have (have not) converged. .. psivar:: CBS TOTAL ENERGY CBS CORRELATION ENERGY CBS REFERENCE ENERGY 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(). .. psivar:: CC ROOT n TOTAL ENERGY The total electronic energy [H] for the requested coupled cluster level of theory and root *n* (numbering starts at GS = 0). .. psivar:: CC TOTAL ENERGY CC CORRELATION ENERGY .. psivar:: 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 [H] and correlation energy component [H] for the requested approximate coupled-cluster (CC2, CC3, up to CC\ *nn*) level of theory. .. psivar:: 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. .. psivar:: 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. .. psivar:: 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 [H] and correlation energy component [H] for the requested full coupled-cluster (CCSD, CCSDT, up to CC\ *n*) level of theory. .. psivar:: CCSD(T) TOTAL ENERGY CCSD(T) CORRELATION ENERGY A-CCSD(T) TOTAL ENERGY A-CCSD(T) 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 [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. .. psivar:: 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 [H] and correlation energy component [H] for the approximate coupled-cluster (CCSD(T)-1a, CCSDT(Q)-1a, up to CC\ *n*\ -1a) level of theory. .. psivar:: 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 [H] and correlation energy component [H] for the approximate coupled-cluster (CCSD(T)-1b, CCSDT(Q)-1b, up to CC\ *n*\ -1b) level of theory. .. psivar:: 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 [H] and correlation energy component [H] for the approximate coupled-cluster (CCSD(T)-3, CCSDT(Q)-3, up to CC\ *n*\ -3) level of theory. .. psivar:: 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 [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. .. psivar:: 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. .. psivar:: 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. .. psivar:: 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 [H] and correlation energy component [H] for the requested variant of coupled electron pair approximation level of theory. .. psivar:: 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. .. psivar:: 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. .. psivar:: 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. .. psivar:: 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. .. psivar:: 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*. .. psivar:: 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*. .. psivar:: CI ROOT n TOTAL ENERGY CI ROOT n CORRELATION ENERGY 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). .. psivar:: CI STATE-AVERAGED TOTAL ENERGY CI STATE-AVERAGED CORRELATION ENERGY The total electronic energy [H] and correlation energy component [H] for state-averaged CI/CASSCF levels of theory. .. psivar:: CI TOTAL ENERGY CI CORRELATION ENERGY The total electronic energy [H] and correlation energy component [H] for the requested configuration interaction level of theory and root. .. psivar:: 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. .. psivar:: 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. .. psivar:: 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 [H] and correlation energy component [H] for the labeled configuration interaction level of theory and root. *n* is CI order for *n* > 4. .. psivar:: CP-CORRECTED 2-BODY INTERACTION ENERGY The interaction energy [H] considering only two-body interactions, computed with counterpoise correction. Related variable :psivar:`UNCP-CORRECTED 2-BODY INTERACTION ENERGY `. .. math:: E_{\text{IE}} = E_{dimer} - \sum_{monomer}^{n}{E_{monomer}^{\text{CP}}} .. psivar:: CURRENT CORRELATION ENERGY The correlation energy [H] corresponding to the :psivar:`CURRENT ENERGY ` variable. .. psivar:: CURRENT ENERGY The total electronic energy [H] of the most recent stage of a calculation (frequently overwritten). This is the quantity tracked by the geometry optimizer. .. psivar:: CURRENT REFERENCE ENERGY The total electronic energy [H] of the reference stage corresponding to the :psivar:`CURRENT ENERGY ` variable. .. psivar:: db_name DATABASE MEAN ABSOLUTE DEVIATION The mean absolute deviation [\ |kcalpermol|\ ] 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. .. math:: \frac{1}{n}\sum_{rxn}^{n}{| \textsf{\textsl{name}}_{rxn}-\text{REF}_{rxn} | } .. psivar:: db_name DATABASE MEAN SIGNED DEVIATION The mean deviation [\ |kcalpermol|\ ] 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. .. math:: \frac{1}{n}\sum_{rxn}^{n}{\textsf{\textsl{name}}_{rxn}-\text{REF}_{rxn}} .. psivar:: db_name DATABASE ROOT-MEAN-SQUARE SIGNED DEVIATION The rms deviation [\ |kcalpermol|\ ] 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. .. math:: \sqrt{\frac{1}{n}\sum_{rxn}^{n}{(\textsf{\textsl{name}}_{rxn}-\text{REF}_{rxn})^2}} .. psivar:: DFT FUNCTIONAL TOTAL ENERGY The total electronic energy [H] for the underlying functional of the requested DFT method, without any dispersion correction; the first four terms in Eq. :eq:`SCFterms` or :eq:`DFTterms`. Quantity :math:`E_{\text{FCTL}}` in Eqs. :eq:`SCFterms` and :eq:`DFTterms`. Unless the method includes a dispersion correction, this quantity is equal to :psivar:`SCF TOTAL ENERGY `. .. psivar:: DFT TOTAL ENERGY The total electronic energy [H] for the requested DFT method, :math:`E_{\text{DFT}}` in Eq. :eq:`DFTterms`. .. math:: :nowrap: :label: DFTterms \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 :psivar:`SCF TOTAL ENERGY `. If the method is neither a double-hybrid, nor dispersion corrected, this quantity is equal to :psivar:`DFT FUNCTIONAL TOTAL ENERGY `. .. psivar:: DFT XC ENERGY The functional energy contribution [H] to the total SCF energy (DFT only). Quantity :math:`E_{xc}` in Eqs. :eq:`SCFterms` and :eq:`DFTterms`. .. psivar:: DISPERSION CORRECTION ENERGY The dispersion correction [H] appended to an underlying functional when a DFT-D method is requested. Quantity :math:`E_{\text{-D}}` in Eqs. :eq:`SCFterms` and :eq:`DFTterms`. .. psivar:: DOUBLE-HYBRID CORRECTION ENERGY The scaled MP2 correlation energy correction [H] appended to an underlying functional when a DH-DFT method is requested. Quantity :math:`E_{\text{DH}}` in Eq. :eq:`DFTterms`. .. psivar:: FCI TOTAL ENERGY FCI CORRELATION ENERGY The total electronic energy [H] and correlation energy component [H] for the full configuration interaction level of theory. .. psivar:: HF TOTAL ENERGY The total electronic energy [H] for the Hartree--Fock method, without any dispersion correction; the first three (or four, since :math:`E_{xc} = 0`) terms in Eq. :eq:`SCFterms`. Quantity :math:`E_{\text{HF}}` in Eq. :eq:`SCFterms`. .. Unless the method includes a dispersion correction, this quantity is equal to :psivar:`SCF TOTAL ENERGY `. .. psivar:: LCC2 (+LMP2) TOTAL ENERGY The total electronic energy [H] for the local CC2 level of theory. .. psivar:: LCCSD (+LMP2) TOTAL ENERGY The total electronic energy [H] for the local CCSD level of theory. .. psivar:: MP2 TOTAL ENERGY MP2 CORRELATION ENERGY The total electronic energy [H] and correlation energy component [H] for the MP2 level of theory. .. psivar:: MP2.5 TOTAL ENERGY MP2.5 CORRELATION ENERGY The total electronic energy [H] and correlation energy component [H] for the MP2.5 level of theory. .. psivar:: MP3 TOTAL ENERGY MP3 CORRELATION ENERGY The total electronic energy [H] and correlation energy component [H] for the MP3 level of theory. .. psivar:: MP4(SDQ) TOTAL ENERGY MP4(SDQ) CORRELATION ENERGY The total electronic energy [H] and correlation energy component [H] for the MP4 singles, doubles, quadruples level of theory. Quantity :psivar:`MP4(SDQ) CORRELATION ENERGY ` is first right-hand term in Eq. :eq:`MP4terms`. .. psivar:: MP4 TOTAL ENERGY MP4 CORRELATION ENERGY MP4(SDTQ) TOTAL ENERGY MP4(SDTQ) CORRELATION ENERGY The total electronic energy [H] and correlation energy component [H] for the full MP4 level of theory. Quantity :psivar:`MP4 CORRELATION ENERGY ` / :psivar:`MP4(SDTQ) CORRELATION ENERGY ` is left-hand term in Eq. :eq:`MP4terms`. .. math:: E_{\text{MP4}} = E_{\text{MP4(SDQ)}} + E_{\text{MP4(T)}} :label: MP4terms .. psivar:: MPn TOTAL ENERGY MPn CORRELATION ENERGY The total electronic energy [H] and correlation energy component [H] for the labeled M\ |o_dots|\ ller–Plesset perturbation theory level. *n* is MP perturbation order. .. psivar:: NUCLEAR REPULSION ENERGY The nuclear repulsion energy contribution [H] to the total SCF energy. Quantity :math:`E_{NN}` in Eq. :eq:`SCFterms`. .. math:: E_{NN} = \sum_{i, j`. .. psivar:: SAPT ENERGY The total electronic interaction energy [H] for the requested SAPT level of theory. .. psivar:: SAPT SAPT0 ENERGY SAPT SAPT2 ENERGY SAPT SAPT2+ ENERGY SAPT SAPT2+(3) ENERGY SAPT SAPT2+3 ENERGY The total electronic interaction energy [H] for the labeled SAPT level of theory. .. psivar:: SAPT SAPT2+(CCD) ENERGY SAPT SAPT2+(3)(CCD) ENERGY SAPT SAPT2+3(CCD) ENERGY The total electronic interaction energy [H] for the labeled SAPT level of theory that incorporates coupled-cluster dispersion. .. psivar:: SCF DIPOLE X SCF DIPOLE Y SCF DIPOLE Z The three components of the SCF dipole [Debye]. .. psivar:: 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]. .. psivar:: SCF TOTAL ENERGY The total electronic energy [H] of the SCF stage of the calculation. The :psivar:`CORRELATION ENERGY` variables from subsequent stages of a calculation are often the corresponding :psivar:`TOTAL ENERGY` variables less this quantity. Constructed from Eq. :eq:`SCFterms`, where this quantity is :math:`E_{\text{SCF}}`. .. math:: :nowrap: :label: SCFterms \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 :psivar:`HF TOTAL ENERGY ` (for HF) or :psivar:`DFT FUNCTIONAL TOTAL ENERGY ` (for DFT). Unless the method is a DFT double-hybrid, this quantity is equal to :psivar:`DFT TOTAL ENERGY `. .. psivar:: TWO-ELECTRON ENERGY The two-electron energy contribution [H] to the total SCF energy. Quantity :math:`E_{2e^-}` in Eq. :eq:`SCFterms`. .. psivar:: UNCP-CORRECTED 2-BODY INTERACTION ENERGY The interaction energy [H] considering only two-body interactions, computed without counterpoise correction. Related variable :psivar:`CP-CORRECTED 2-BODY INTERACTION ENERGY `. .. math:: E_{\text{IE}} = E_{dimer} - \sum_{monomer}^{n}{E_{monomer}^{\text{unCP}}} .. psivar:: ZAPTn TOTAL ENERGY ZAPTn CORRELATION ENERGY The total electronic energy [H] and correlation energy component [H] for the labeled Z-averaged perturbation theory level. *n* is ZAPT perturbation order.