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. 2023 Jul 27;28(15):5700. doi: 10.3390/molecules28155700
ae all-electron
fc frozen core
PES potential energy surface
QFF quartic force field
EDMS electric dipole moment surface
CBS complete basis set
CASSCF complete active space self-consistent field
CCSD(T) coupled-cluster with single, double, and perturbative triple excitations
CCSD(T*)-F12b explicitly correlated coupled-cluster with single, double, and scaled perturbative triple excitations
CCSDT(Q) coupled-cluster with single, double, triple and perturbative quadruple excitations
CCSDTQ coupled-cluster with single, double, triple and quadruple excitations
CCSDTQP coupled-cluster with single, double, triple, quadruple and pentuple excitations
ACPF averaged coupled-pair functional
MRCI+D multi-reference configuration interaction with singles and doubles including the Davidson correction
AQCC averaged quadratic coupled-cluster
CV core-core and core-valence correlation
SR scalar-relativistic effects
HC higher-order correlation
(Q)–(T) difference between fc-CCSDT(Q) and fc-CCSD(T)
Q–(Q) difference between fc-CCSDTQ and fc-CCSDT(Q)
P–Q difference between fc-CCSDTQP and fc-CCSDTQ
DBOC diagonal Born-Oppenheimer correction
VPT2 second-order vibrational perturbation theory
ZPVE zero-point vibrational energy