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].
Components of the coupled-cluster perturbative triples correction [H].
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 CC2 level of theory.
The total electronic energy [H] and correlation energy component [H] for the CC3 level of theory.
The total electronic energy [H] and correlation energy component [H] for the CCSD level of theory.
The total electronic energy [H] and correlation energy component [H] for the CCSD(T) 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 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] and correlation energy component [H] for the density-fitted MP2 level of theory.
The functional energy contribution [H] to the total SCF energy (DFT only). Quantity in Eq. (2).
The total electronic energy [H] for the underlying functional of the requested DFT method, without any dispersion correction, the first four terms in Eq. (2). When the requested method includes a dispersion correction, this quantity is in Eq. (1). Otherwise, quantity equal to DFT TOTAL ENERGY and SCF TOTAL ENERGY.
The total electronic energy [H] for the requested DFT method, in Eq. (2). When the method includes a dispersion correction, this quantity is in Eq. (1).
The dispersion correction [H] appended to an underlying functional when a DFT-D method is requested. Quantity in Eqs. (1) and (2).
(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 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 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. (2).
The one-electron energy contribution [H] to the total SCF energy. Quantity in Eq. (2).
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 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. (2).
(2)
The two-electron energy contribution [H] to the total SCF energy. Quantity in Eq. (2).
The interaction energy [H] considering only two-body interactions, computed without counterpoise correction. Related variable CP-CORRECTED 2-BODY INTERACTION ENERGY.