# 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 ( |

AH-FC |
Adiabatic Hessian Franck-Condon |

AL |
Active Learning |

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 ( |

ASE |
Atomic Simulation Environment ( |

AUG |
Augmented ( |

AuToGraFS |
Automatic Topological Generator for Framework Structures |

BAND |
BAND (not an acronym) ( |

BLYP |
Becke + Lee-Yang-Parr ( |

BO |
Bond Order |

BP86 |
Becke-Perdew 1986 ( |

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) ( |

DZP |
Double Zeta + 1 polarization function ( |

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 ( |

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 ( |

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 ( |

HSIC |
Hilbert-Schmidt Independence Criterion |

ICM-OS |
Individual Component Map of Oscillatory Strength (for PolTDDFT) |

IDPP |
Image Dependent Pair Potential (initial path for NEB) |

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 ( |

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 ( |

MM |
Molecular Mechanics |

MOF |
Metal-Organic Framework |

molsg |
Molecular subgraphs (Python library) |

MO |
Molecular Orbital |

MOPAC |
Molecular Orbital PACkage ( |

MP2 |
Møller-Plesset perturbation theory, 2nd order |

MPI |
Message Passing Interface |

MSD |
Mean Squared Displacement |

MTD |
Metadynamics |

MTK |
Martyna-Tobias-Klein barostat |

NAO |
Numerical Atomic Orbital |

NBO |
Natural Bond Orbital |

NEB |
Nudged Elastic Band |

NEGF |
Non-Equilibrium Green’s Function |

NEMD |
Non-Equilibrium Molecular Dynamics |

NequIP |
Neural Equivariant Interatomic Potential |

NEXAFS |
Near Edge X-Ray Absorption Fine Structure |

NHC |
Nosé-Hoover Chain |

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 ( |

PBC |
Periodic Boundary Conditions |

PBE |
Perdew-Becke-Ernzerhof ( |

PDB |
Protein Data Bank ( |

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 ( |

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 ( |

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 ( |

RA-X2C |
Regular-Approach X2C |

RC |
Reaction Coordinate |

RDF |
Radial Distribution Function |

RDkit |
open-source cheminformatics software |

ReaxFF |
A special type of reactive force field ( |

REMD |
Replica-Exchange Molecular Dynamics |

RI |
Resolution of the Identity |

RKF |
binary output format from AMS ( |

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 |

SAL |
Simple Active Learning |

SCAN |
Strongly Constrained and Appropriately Normed ( |

SCC-DFTB |
Self-Consistent Charge DFTB |

SCF |
Self-Consistent Field |

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) ( |

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 ( |

TZP |
Triple Zeta plus Polarization ( |

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) |