AO | Atomic orbital |
CASSCF | Complete active space SCF |
CCSD | Coupled cluster wtih single and double excitations |
CCSDTQ | Coupled cluster wtih single, double, triple, and quadruple excitations |
CI | Configuration interaction |
CIS | Configuration interaction with single excitations |
DFT | Density functional theory |
EAM | Embedded atom model |
ECP | Effective core potential |
EOM | Equation of motion |
FMM | Fast multipole method |
GTO | Gaussian type orbital |
GVB | Generalized valence bond |
GWA | GW approximation |
HDFT | Hybrid density functional theory |
LDA | Local density approximation |
MBPT | Many-body perturbation theory |
MCSCF | Multi-configurational self-consistent field |
MO | Molecular orbital |
MP2, MP3 .. | Moller–Plesset perturbation theory of second, third ... order |
NPH | Constant pressure, constant enthalpy ensemble |
NPT | Constant temperature, constant pressure ensemble (N=# of particles) |
NST | Constant temperature, constant stress ensemble |
NVE | Constant energy, constant volume ensemble |
NVT | Constant temperature, constant volume ensemble |
ONIOM | Our own n-layered integrated molecular orbital and molecular mechanics |
PME | Particle Mesh Ewald |
PPPM | Particle-Particle Particle-Mesh |
QMC | Quantum Monte Carlo |
PSPW | Pseudopotential plane wave |
RHF | Restricted Hartree-Fock |
ROHF | Restricted open-shell Hartree-Fock |
SCF | Self-consistent field |
STO | Slater-type orbital |
TD | Time dependent |
UHF | Unrestricted Hartree-Fock |