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)