List of Acronyms, Abbreviations, and Special Terms

Note

This is not a complete list!

3D-RISM	Three-Dimensional Reference Interaction Site Model
AAT	Atomic Axial Tensor
ACE Reaction	Advanced Computational Engine Reaction Network
ACF	Autocorrelation function
ACKS2	Atom-Condensed Kohn-Sham DFT approximated to second order
ADF	Amsterdam Density Functional (engine)
AH-FC	Adiabatic Hessian Franck-Condon
Amber95	Assisted Model Building with Energy Refinement (a type of force field)
AMS	Amsterdam Modeling Suite
ANI-2x	An ANI ML potential
ANI	ANAKIN-ME: Accurate NeurAl networK engINe for Molecular Energies
AO	Atomic Orbital
APPLE&P	Atomistic Polarizable Potential for Liquids, Electrolytes and Polymers
APT	Atomic Polar Tensor model
ASE	Atomic Simulation Environment (engine)
ASE	Atomic Simulation Environment (python package)
AUG	Augmented (basis set)
AuToGraFS	Automatic Topological Generator for Framework Structures
BAND	BAND (not an acronym) (engine)
BLYP	Becke + Lee-Yang-Parr (functional)
BO	Bond Order
BP86	Becke-Perdew 1986 (functional)
BSE	Bethe Salpeter Equation
BSSE	Basis Set Superposition Error
BZ	Brillouin Zone
CB	Conduction Band
CBM	Conduction Band Minimum
CD	Charge Displacement
CD	Circular Dichroism
CDFT	Constrained DFT
CG	Conjugate Gradient
CI	Configuration Interaction
CI-NEB	Climbing Image Nudged Elastic Band
CM5	Charge Model 5
CMA-ES	Covariance Matrix Adaptation Evolution Strategy
CMAES	Covariance Matrix Adaptation Evolution Strategy
COOP	Crystal Orbital Overlap Population
COSMO	Conductor-like Screening MOdel
COSMO-RS	Conductor-like Screening MOdel for Realistic Solvents
COSMO-SAC	Conductor-like Screening MOdel Segment Activity Coefficient
CPIM	Capacitance Polarizability Interaction Model
CPL	Circularly Polarized Luminescence
CPU	Central Processing Unit
CREST	Conformer-Rotamer Ensemble Sampling Tool
CRS	COSMO-RS
CT2	ChemTraYzer2, a program for analyzing reactive MD
CT	Charge Transfer
CTY	ChemTraYzer
CVHD	Collective Variable-driven Hyper-Dynamics
DFTB	Density Functional based Tight Binding
DFT	Density Functional Theory
DIM	Discrete Interaction Model
DOS	Density of States
DRF	Discrete Reaction Field
DZ	Double Zeta (double ζ) (basis set)
DZP	Double Zeta + 1 polarization function (basis set)
EA	Electron Affinity
ECD	Electronic Circular Dichroism
EDA	Energy Decomposition Analysis
EDTM	Electric Dipole Transition Moment
EELS	Electron Energy Loss Spectroscopy
EEM	Electronegativity Equalization Method
EFG	Electric Field Gradient
EON	software used by AMS for PES Exploration
EPR	Electron Paramagnetic Resonance
eReaxFF	ReaxFF with explicit electrons (and holes)
ESR	Electron Spin Resonance
ET	Even-Tempered (basis set)
ETS-NOCV	Extended Transition State - Natural Orbitals for Chemical Valence
evGW	eigenvalue-only self-consistent GW
fbMC	Force-Bias Monte Carlo
FCF	Franck-Condon Factors
FDE	Frozen Density Embedding
FF	Force Field
FIRE	Fast Inertial Relaxation Engine
FO	Fragment Orbital
FQ	Fluctuating Charge (Q)
GAFF	Generalized Amber Force Field
GCMC	Grand-Canonical Monte Carlo
GCO	General Coupled Oscillator
GDML	Gradient Domain Machine Learning
GFN1-xTB	Geometries, Frequencies, and Non-covalent interactions, 1st parametrization xTB
GFN-FF	Geometries, Frequencies, and Non-covalent interactions Force Field
GFNFF	Geometries, Frequencies, and Non-covalent interactions Force Field (engine)
GGA	Generalized Gradient Approximation
GloMPO	Globally Managed Parallel Optimization
GO	Geometry Optimization
GPU	Graphics Processing Unit
GTO	Gaussian-Type Orbital
GUI	Graphical User Interface
GWA	GW Approximation
GW	G: single-particle Green’s function, W: screened electron-electron interaction
HDA	Hybrid Diagonal Approximation
HF	Hartree-Fock
HOMO	Highest Occupied Molecular Orbital
HSE	Heyd-Scuseria-Ernzerhof (functional)
HSIC	Hilbert-Schmidt Independence Criterion
ICM-OS	Individual Component Map of Oscillatory Strength (for PolTDDFT)
IE	Ionization Energy
IL	Ionic Liquid
IP	Ionization Potential
IQA	Interacting Quantum Atoms
IRC	Intrinsic Reaction Coordinate
IR	Infrared
Irrep	Irreducible representation
KF	binary output format from AMS (file format)
kMC	Kinetic Monte Carlo
KS	Kohn-Sham
LAMMPS	Large-scale Atomic/Molecular Massively Parallel Simulator
LDA	Local Density Approximation
LFDFT	Ligand Field DFT
LG dispersion	Low Gradients dispersion (for ReaxFF)
LibXC	Library of exchange-correlation functionals
LJ	Lennard-Jones
LLE	Liquid-Liquid Equilibrium
LT	Linear Transit (bond scan, a type of PES Scan)
LUMO	Lowest Unoccupied Molecular Orbital
LYP	Lee-Yang-Parr
M06	Minnesota 2006
M3GNet-UP	M3GNet Universal Potential
MAE	Mean Absolute Error
MBH	Mobile Block Hessian
MBPT	Many-Body Perturbation Theory
MCD	Magnetic Circular Dichroism
MC	Monte Carlo
MD	Molecular Dynamics
MDTM	Magnetic Dipole Transition Moment
MEP	Minimum Energy Path
MEP	Minimum Energy Profile
MKMCXX	program for constructing microkinetic models
MLFF	Machine Learning Force Field (= MLP)
ML	Machine Learning
MLP	Machine Learning Potential (= MLFF)
MLPotential	Machine Learning Potential (engine)
MM	Molecular Mechanics
MOF	Metal-Organic Framework
MO	Molecular Orbital
MOPAC	Molecular Orbital PACkage (engine)
MP2	Møller-Plesset perturbation theory, 2nd order
MPI	Message Passing Interface
MSD	Mean Squared Displacement
NAO	Numerical Atomic Orbital
NBO	Natural Bond Orbital
NEB	Nudged Elastic Band
NEGF	Non-Equilibrium Green’s Function
NEMD	Non-Equilibrium Molecular Dynamics
NEXAFS	Near Edge X-Ray Absorption Fine Structure
NM	Normal Mode
NMR	Nuclear Magnetic Resonance
NN	Neural Network
NOCV	Natural Orbitals for Chemical Valence
NpT	constant #particles (N), pressure (p), temperature (T)
NPT	constant #particles (N), pressure (P), temperature (T)
NQCC	Nuclear Quadrupole Coupling Constant
NSSCC	Nuclear Spin-Spin Coupling Constant
NVT	constant #particles (N), volume (V), temperature (T)
OLED	Organic Light Emitting Diode
OPA	One Photon Absorption
ORD	Optical Rotatory Dispersion
OR	Optical Rotation
ParAMS	Parametrization for AMS (python package)
PBC	Periodic Boundary Conditions
PBE	Perdew-Becke-Ernzerhof (functional)
PDB	Protein Data Bank (file format)
PDE	Polarizable Density Embedding
PDH	Pitzer-Debye-Hückel electrostatic correction
PEDA	Periodic Energy Decomposition Analysis
PES	Potential Energy Surface
PIM	Polarizability Interaction Model
PLAMS	Python Library for Automating Molecular Simulations (python library)
PolTDDFT	fast method to extract optical spectra from the imaginary part of the polarizability
PVDOS	Partial Vibrational Density of States
PW91	Perdew-Wang 1991
QE	Quantum ESPRESSO (engine)
QM/FQFmu	QM/Fluctuating Charge (Q) and Fluctuating Dipole (μ)
QM/FQFμ	QM/Fluctuating Charge (Q) and Fluctuating Dipole (μ)
QM/FQ	QM/Fluctuating Charge (Q)
QM/MM	Quantum Mechanics/Molecular Mechanics
QM	Quantum Mechanics
QN	Quasi-Newton
qsGW	quasi-particle self-consistent GW
QTAIM	Quantum Theory of Atoms In Molecules
Quild	QUantum-regions Interconnected by Local Descriptions
QZ4P	Quadruple Zeta with 4 Polarization functions (basis set)
RC	Reaction Coordinate
RA-X2C	Regular-Approach X2C
RDF	Radial Distribution Function
RDkit	open-source cheminformatics software
ReaxFF	A special type of reactive force field (engine)
REMD	Replica-Exchange Molecular Dynamics
RI	Resolution of the Identity
RKF	binary output format from AMS (file format)
RMSE	Root Mean Squared Error
RMSgrad	Root Mean Square of the gradients
ROA	Raman Optical Activity
ROKS	Restricted Open-shell Kohn-Sham
RPA	Random Phase Approximation
RR	Resonance Raman
SCAN	Strongly Constrained and Appropriately Normed (functional)
SCC-DFTB	Self-Consistent Charge DFTB
SCF	Self-Consistent Field
SCMGO	SCM Geometry Optimizer
SCM	Software for Chemistry and Materials
SCRF	Self-Consistent Reaction Field
SDF	Structured Data File
SERS	Surface-Enhanced Raman Spectroscopy
SFO	Symmetrized Fragment Orbital
SM12	Solvation Model 12
SMILES	Simplified Molecular Input Line Entry System
SOC	Spin-Orbit Coupling
SO	Spin-Orbit
SP	Single Point
SR	Scalar Relativistic
sTDA	Simplified TDA
sTDDFT	Simplified TDDFT
STO	Slater-Type Orbital
SZ	Single Zeta (single ζ) (basis set)
TCM	Transition Contribution Map (for PolTDDFT)
TDA	Tamm-Dancoff Approximation
TD-CDFT	Time-Dependent Current DFT
TD-DFT+TB	Time-Dependent DFT + Tight-Binding
TD-DFT	Time-Dependent Density Functional Theory
TDDFT	Time-Dependent Density Functional Theory
TIP3P	Transferable Intermolecular Potential with 3 Points
TIP4P	Transferable Intermolecular Potential with 4 Points
TPA	Two Photon Absorption
TP	Transition Potential
Tripos	A type of force field
TS	Transition State
TZ2P	Triple Zeta with two polarization functions (basis set)
TZP	Triple Zeta plus Polarization (basis set)
UFF4MOF	UFF for Metal-Organic Frameworks
UFF	Universal Force Field
UNIFAC	UNIQUAC Functional-group Activity Coefficients
UNIQUAC	Universal Quasi-Chemical
UV	Ultraviolet
VACF	Velocity autocorrelation function
VASP	Vienna Ab initio Simulation Package
VBM	Valence Band Maximum
VB	Valence Band
VCD	Vibrational Circular Dichroism
vdW	van der Waals
VEC1	1st lattice vector
VEC2	2nd lattice vector
VEC3	3rd lattice vector
VG-FC	Vertical Gradient Franck-Condon
VLE	Vapor-Liquid Equilibrium
VROA	Vibrational Raman Optical Activity
VSCRF	Vertical Excitation Self-Consistent Reaction Field
VSR	Vibronic-Structure Refinement
VST	Vibronic-Structure Tracking
WF	Wave function
WF	Work function
X2C	Exact Two-Component
XANES	X-Ray Absorption Near Edge Structure
XC	Exchange-Correlation
XES	X-Ray Emission Spectroscopy
XPS	X-Ray Photoelectron Spectroscopy
xTB	Extended Tight Binding
Zacros	A program for running kinetic Monte Carlo
ZFS	Zero-Field Splitting
ZORA	Zeroth Order Regular Approximation
μPT	constant chemical potential (μ), pressure (P), temperature (T)
μVT	constant chemical potential (μ), volume (V), temperature (T)