Acronyms in Computational Chemistry and Molecular Dynamics

AOAtomic orbital
CASSCFComplete active space SCF
CCSDCoupled cluster wtih single and double excitations
CCSDTQCoupled cluster wtih single, double, triple, and quadruple excitations
CIConfiguration interaction
CISConfiguration interaction with single excitations
DFTDensity functional theory
EAMEmbedded atom model
ECPEffective core potential
EOMEquation of motion
FMMFast multipole method
GTOGaussian type orbital
GVBGeneralized valence bond
GWAGW approximation
HDFTHybrid density functional theory
LDALocal density approximation
MBPTMany-body perturbation theory
MCSCFMulti-configurational self-consistent field
MOMolecular orbital
MP2, MP3 ..Moller–Plesset perturbation theory of second, third ... order
NPHConstant pressure, constant enthalpy ensemble
NPTConstant temperature, constant pressure ensemble (N=# of particles)
NSTConstant temperature, constant stress ensemble
NVEConstant energy, constant volume ensemble
NVTConstant temperature, constant volume ensemble
ONIOMOur own n-layered integrated molecular orbital and molecular mechanics
PMEParticle Mesh Ewald
PPPMParticle-Particle Particle-Mesh
QMCQuantum Monte Carlo
PSPWPseudopotential plane wave
RHFRestricted Hartree-Fock
ROHFRestricted open-shell Hartree-Fock
SCFSelf-consistent field
STOSlater-type orbital
TDTime dependent
UHFUnrestricted Hartree-Fock