| 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 |