Index

1,3-butadiene

3-21G, 6-31G, 6-311G basis sets

Activation energy

Active molecular orbitals, MCSCF methods

Adiabatic connection formula

Adiabatic Connection Model (ACM)

Adiabatic approximation

Aliasing, in pseudospectral methods

Allowed reaction, Woodward-Hoffmann rules

AMBER force field

Amplitudes, in coupled cluster theory

Angular correlation, in electron correlation

Annihilation operator, second quantization

Antarafacial, Woodward-Hoffmann rules

Antisymmetrizing operator

Atom types, in force field

Atomic units

Atomic basin

Atomic Natural Orbitals (ANO)

Atomic orbital (AO)

Atomic Polar Tensor (APT), use for atomic charges

Atoms In Molecules (AIM)

Attractors, electron density analysis

Augmented Hessian, function optimization

Austin Model 1 (AM1)

Autocorrelation function, in simulations

Averaged Coupled-Pair Functional (ACPF)

Avoided crossing

Axis of inertia

B3LYP functional

B3P86 functional

B3PW91 functional

B88 exchange functional

B95 functional

Basis Set Superposition Error (BSSE)

Basis set convergence

Becke 3 parameter functional (B3) functional

Becke and Roussel (BR) functional

Bell, Evans, Polanyi (BEP) principle

Bell correction, tunneling

Bending energy, in force fields

BLYP functional

Bond dipole

Bond Order (BO)

Bond critical points, electron density analysis

Bond dissociation

Born model, solvation model

Born-Oppenheimer approximation (BO)

Boys localization of molecular orbitals

BP86 functional

BPW91 functional

Bra

Bracket

Breit interaction, relativisitc effects

Brillouins theorem

Brownian dynamics

Broyden-Fletcher-Goldfarb-Shanno (BFGS) update in optimizations

Brueckner theory

Buckingham potential

Cage critical point, electron density analysis

Canonical molecular orbitals

Canonical momentum operator

Car and Parrinello (CP) method

CASMP2, CASPT2 methods

CASVB method

Cavity, in reaction field models

CBS-4, CBS-q, CBS-Q and CBS-APNO methods

cc-pCVDZ, cc-pCVTZ, cc-pCVQZ, cc-pCV5Z basis sets

cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z, cc-pV6Z basis sets

CC2, CC3 methods

CCD, CCSD, CSDT methods

CCDPPA, CCSDPPA methods

CCSD+T(CCSD), CCSD(T), CCSD(TQ) methods

CFF91/93/95 force field

Chain optimization

Charge controlled reactions

Charge iteration, in Hückel theory

CHARMM force field

Chemical Hamiltonian Approach (CHA)

Chemist's notation, for two-electron integrals

CID, CISD, CISDT, CISDTQ methods

CIS method

Claisen reaction

Class II force fields

Class I force fields

Closed shell wave function

Coarse-grained sampling, in simulations

Combination rules for van der Waals parameters

Combinatorial explosion

Commutator

Complete Neglect of Differential Overlap (CNDO) model

Complete Active Space Self Consistent Field (CASSCF) method

Concerted reaction

Conductor-like Screening Model (COSMO) for solvation

Configuration Interaction (CI)

Configurational State Functions (CSF)

Conical intersection

Conjugate Peak Refinement (CPR) optimization

Conjugate Gradient (CG) optimization

Conjugated systems

Connected, in coupled cluster theory

Conrotatory, Woodward-Hoffmann rules

Contracted Gaussian Type Orbitals (CGTOs)

Contracted basis set

Coordinate driving

Cope rearrangement

Core integrals

Correlation functions, in simulations

Correlation consistent basis sets

COSMIC force field

Coulomb integral

Coulomb correlation

Coulomb operator

Coulomb hole

Coulson-Fischer (CF) function, in valence bond methods

Counterpoise (CP) correction

Coupled Hartree-Fock (CHF)

Coupled Cluster (CC) methods

Coupled Electron Pair Approximation (CEPA) method

Coupled Perturbed Hartree-Fock (CPHF)

Covalent structures in wave functions

Covalent contribution to the wave function

Creation operators, in second quantization

Cross terms in force field energies

Cross-correlation function in simulations

Cubic response function

Cusp, of a wave function

Cutoff distance, in force field methods

CVFF force field

Cyclododecane

Cycloheptadecane

Damping, for achieving SCF convergence

Darwin correction, in relativistic methods

Davidon-Fletcher-Powell (DFP) update for optimization

Davidson algorithm for diagonalizing large matrices

Davidson correction, for higher order excitations

Dealiasing, in connection with pseudospectral methods

Degree of contraction of basis sets

Delocalized internal coordinates

Density matrix

Density fitting

Density Functional Theory (DFT)

Dewar benzene

Diagonal term in force field energy functions

Diagonal correction, for non-Born-Oppenheimer effects

Diamagnetic Spin-Orbit (DSO)

Diamagnetic term

Dielectric constant

Diels-Alder reaction

Different Orbitals for Different Spins (DODS)

Diffuse basis function

Diffusion methods, for global optimization

Dipole moment

Dirac equation

Dirac-Fock

Direct CI methods

Direct MP2, CCSD methods

Direct SCF methods

Direct Inversion in the Iterative Subspace (DIIS)

Disconnected, in coupled cluster theory

Dispersion force

Disrotatory, Woodward-Hoffmann rules

Distance geometry methods

Distributed Multipole Analysis (DMA)

Distribution functions in simulations

Double Zeta plus Polarization (DZP) basis set

Double, Triple, Quadruple Zeta (DZ, TZ, QZ) basis set

Doubles, doubly excited configurations

Douglas-Kroll transformation

DREIDING force field

Dummy atom

Dunning-Huzinaga basis sets

Dynamic properties

Dynamical electron correlation

EAS force field

Ebend in force field energies

ECEPP force field

Ecross in force field energies

Edmiston-Ruedenberg localization of molecular orbitals

Eel in force field energies

EFF force field

EFF, the force field energy

Effective Core Potential (ECP)

EH-bond in force field energies

Eigenvector Following (EF) optimization method

Electric field

Electron propagator

Electron Correlation (EC)

Electronegativity

Electronic chemical potential

Electronic Hamilton operator

Electrostatic energy

ElectroStatic Potential (ESP)

Elimination reactions

Embedding

Energy representation

Ensemble

Enthalpy

Entropy

Eoop in force field energies

Equation Of Motion (EOM) methods

Ergodic hypothesis

Error function

ESFF force field

Estr in force field energies

Etors in force field energies

Euler integration

Evdw in force field energies

Even-tempered basis set

Ewald sum methods

Exchange integral

Exchange operator

Excited states

Excited Slater determinant

Extended Hückel Method (EHM)

Extended Hückel Theory (EHT)

Extrapolation, for achieving SCF convergence

Fast Multipole Moment (FMM) method

Fermi hole

Fermi Contact (FC) operator

Fermi correlation

Field gradient

First quantization

First Order Regular Approximation (FORA) method

First order corrections, in perturbation methods

Fletcher-Reeves conjugate gradient optimization

Fluctuation potential, in electron correlation methods

Fluctuation, in simulation methods

Fock operator

Foldy-Wouthuysen transformation

Forbidden reaction, Woodward-Hoffmann rules

Force field parameters

Force Field (FF)

Force field energy

Four index transformation of two-electron integrals

Four component wave function, in relativistic methods

Fourier series

Free Energy Perturbation (FEP) methods

Frequency representation, of propagators

Frontier Molecular Orbital (FMO) theory

Frozen core, frozen virtual orbitals

Fukui function

Full Optimized Reaction Space (FORS)

Full CI

Functional, definition

Gauge Including/Invariant Atomic Orbitals (GIAO), for calculating magnetic properties

Gauge origin, in magnetic interactions

Gaunt interaction, in relativisitic methods

Gaussian product rule

Gaussian Type Orbitals (GTO)

Gaussian-1, Gaussian-2 models, G1, G2, G2(MP2), G2(MP2,SVP), G2Q

General Hartree-Fock method

General contraction of basis sets

Generalized Gradient Approximation (GGA), in density functional theory

Generalized Born/Surface Area (GB/SA) solvation model

Generalized Born model, solvation

Generalized Atomic Polar Tensor (GAPT), for atomic charges

Generalized momentum operator

Generalized Valence Bond (GVB) method

Generalized frequencies

Genetic Algorithms (GA) for global optimization

Geometry Direct Inversion in the Iterative Subspace (GDIIS) for optimizations

Ghost orbitals

Gibbs free energy

Global minimum

Gonzales-Schlegel method for following an IRC

Gradient Extremal (GE)

Gradient norm minimization

Gradient of a function

Greens function

GROMOS force field

Gross atomic charge

Half-and-Half method in density functional theory

Half-Electron method (HE)

Hammond postulate

Hard and Soft Acid and Base (HSAB) principle

Hardness, defined from the electron density

Hartree-Fock (HF)

Hartree-Fock limit

Heat bath

Heat capacity

Heat of formation

Heitler-London (HL) function, in valence bond methods

Hellmann-Feynman force

Hellmann-Feynman theorem

Helmholtz free energy

Hermitic operator

Hessian, in optimization methods

Hestenes-Stiefel conjugate gradient optimization

Higher RPA (HRPA), in propagator methods

Highest Occupied Molecular Orbital (HOMO)

Hill potential

Hindered rotor, partition function for

Hohenberg-Kohn theorems

Hückel theory

Hybrid structure methods

Hydrogen bond

Hylleraas wave function

Hyperpolarizability

Identity reaction

Improper torsional angle

Inactive molecular orbitals, in MCSCF methods

Individual Gauge for Localized Orbitals (IGLO), for calculating magnetic properties

INDO/S method

Inner projection

Integral batch

Intermediate Neglect of Differential Overlap (INDO) method

Intermediate normalized wave function

Internal energy

Internal rotation, partition function for

Intersecting potential energy surfaces model

Intrinsic Reaction Coordinate (IRC)

Intrinsic activation energy

Inversion of sterochemistry, in group migrations

Ionic structures, in a wave function

IR intensity

Isogyric and Isodesmic reactions

Ket

Kinetic balance, of basis sets

Kirkwood model, solvation

Kirkwood-Westheimer model, solvation

Kohn-Sham (KS) orbitals

Koopmans' theorem

Lagrange function

Lagrange (undetermined ) multiplier

Langevin method, in simulations

Large component, in relativistic wave functionc

Large Curvature Ground-state (LCG) model

Leap frog algorithm, in molecular dynamics

Left-right correlation, in electron correlation

Lennard-Jones (LJ) potential

Level shifted Newton-Raphson, in optimization methods

Level shifting, for achieving SCF convergence

Line Then Plane (LTP) optimization method

Linear scaling techniques

Linear dependence of basis functions

Linear Synchronous Transit (LST) optimization method

Linear Combination of Atomic Orbitals (LCAO)

Linear Coupled Cluster Doubles (LCCD) model

Linear response function

Local Density Approximation (LDA), Local Spin Density Approximation (LSDA) functionals

Local minimum x

Localized orbital methods

Localized Orbital / local oRiGin (LORG), for calculating magnetic properties

Localized Molecular Orbitals (LMO)

Locally Updated Planes (LUP) optimization method

London Atomic Orbitals (LAO), for calculating magnetic properties

London force

lone pairs, in force fields

Lorentz transformation

Löwdin population analysis

Lowest Unoccupied Molecular Orbital (LUMO)

LYP correlation functional

MacDonald's theorem

Magnetic field

Magnetic induction

Magnetic dipole moment

Magnetizability

Many Body Perturbation Theory (MBPT)

Many-body effect, in force fields

Marcus equation

Mass-polarization

Mass-velocity correction, in relativisitic methods

Matrix element

McLean-Chandler basis sets

Mean field approximation

Metal coordination compounds, force field

Metropolis sampling, in Monte Carlo techniques

MINI, MIDI and MAXI basis sets

Minimum Energy Path (MEP)

Minimum Energy Path Semiclassical Adiabatic Ground-state (MEPSAC) model

Minimum basis set

Mixed basis sets

MM2, MM3, MM4 force fields

MMFF force field

MMP2 method

MMP3 method

MNDO/d method

MNDOC method

Modified Intermediate Neglect of Differential Overlap (MINDO, MINDO/3) method

Modified Neglect of Diatomic Overlap, Parametric Method Number 3 (MNDO-PM3) method

Modified Neglect of Diatomic Overlap (MNDO) method

Molecular Dynamics (MD)

Molecular Orbital (MO)

Molecular Mechanics (MM)

Møller-Plesset (MP) perturbation theory

MOMEC force field

Moments of inertia

Monte Carlo (MC) techniques

More O'Ferrall-Jenks (MOJ) diagram

Morse potential

MP2

Mulliken population analysis

Mulliken notation for two-electron integrals

Multi Reference Configuration Interaction (MRCI) methods

Multi Configuration Self Consistent Field (MCSCF) methods

Multiple minima

Narcissistic reaction

Natural Bond Orbital (NBO)

Natural Orbitals (NO)

Natural Atomic Orbital (NAO)

Natural bond length

Natural internal coordinates, for optimization

Neglect of Diatomic Differential Overlap (NDDO) method

Neighbour list, in force field methods

Newton-Raphson (NR) optimization

Newtons second law

NMR shielding

Non-adiabatic coupling elements

Non-bonded energy, in force field methods

Non-bonded list, in force field methods

Non-local DFT methods

Norm extended Hessian optimization method

Nosé-Hoover method, for simulations

Nuclear spin

Nuclear quadrupole moment

Numerical Hartree-Fock

Occupation numbers for orbitals

One-electron operator

One-electron integrals

ONIOM model, hybrid force field/electronic structure method

Onsager model, solvation

Open shell

Optimization

Orbit-orbit interaction

Orbital correlation diagram

Orbital

Orbital contraction, relativistic effect

Orbital controlled reactions

Orthogonal matrix, transformation

Orthonormal

Out-of-plane bending energy, force field

Ozone

P86 functional

Paramagnetic Spin-Orbit (PSO) operator

Paramagnetic term

Parameter reduction, in force fields

Parameterized Configuration Interaction (PCI-X) method

Pariser-Pople-Parr (PPP) method

Particle Mesh Ewald (PME) method

Partition function

Partitioned Rational Function Optimization (P-RFO)

Pauli principle

Pauli equation

Pauli spin matrices

Penalty function, in constrained optimizations

Perfect Pairing (PP), in generalized valence bond methods

Periodic boundary conditions, in simulations

Phase space, in simulations

Physicist's notation for two-electron integrals

Pipek-Mezey localization of molecular orbitals

PM3

PMP

Points-On-a-Sphere (POS) force field

Polak-Ribiere conjugate gradient optimization

Polarizability

Polarizable Continuum Model (PCM), solvation

Polarization functions, for basis sets

Polarization Propagator (PP) methods

Poles

Population Analysis

Potential Energy Surfaces (PES)

Powell update, for optimizations

Pressure

Primitive Gaussian Type Orbital (PGTO)

Principal axis of inertia

Principal propagator

Projection

Propagator

Pseudo atom

Pseudo-Newton-Raphson optimization

Pseudopotential

Pseudospectral methods

PUHF method

PUMP method

PW86 functional

PW91 functional

qelec, partition function

qrot, partition function

qtrans, partition function

Quadratic Synchronous Transit (QST) optimization

Quadratic CISD (QCISD) method

Quadratic response function

Quadratic Approximation (QA) optimization

Quadratically convergent SCF

Quadruples, quadruply excited states

Quadrupole moment

Qualitative orbital theory

Quantum Mechanics - Molecular Mechanics (QM-MM) methods

Quantum ElectroDynamics (QED)

qvib, partition function

R12 methods

Radial correlation, in electron correlation

Raman intensity

Random stratified sampling

Random Phase Approximation (RPA) method

Rational Function Optimization (RFO)

Rayleigh-Schrödinger perturbation theory

Reaction Path (RP) methods

Reaction volume

Reaction surface

Redundant variables

Relaxation time, in simulations

Renormalized Davidson correction

Resonance, resonance structures

Response, wave function

Restricted Open-shell Hartree-Fock (ROHF) method

Restricted Hartree-Fock (RHF) method

Restricted Active Space Self Consistent Field (RASSCF) method

Retension of sterochemistry, in group migrations

Ring critical point, electron density analysis

RMP2 method

ROMP method

Roothaan-Hall equations

Rumer basis, spin functions

Runge-Kutte (RK) integration method

Saddle optimization

Scalar relativistic corrections

Scaled External Correlation (SEC), Scaled All Correlation (SAC) models

Scaling of different methods with basis set

Schrödinger equation

Schwarz inequality, for integral screening

Second Order Polarization Propagator Approximation (SOPPA) model

Second quantization

Second order SCF methods

Second order corrections, in perturbation methods

Secular equations

Segmented contraction of basis sets

Self Consistent Reaction Field (SCRF) models

Self Penalty Walk (SPW) optimization

Self Consistent Field (SCF)

Semi Ab initio Method 1 (SAM1, SAM1D)

Semi-empirical methods

Separability theorem

SHAKE algorithm

SHAPES force field

Simulated Annealing (SA), global optimization

Simulation methods

SINDO model

Singles, singly excited states

Singlet instability

Size consistency

Size extensivity

Slater Type Orbitals (STO)

Slater Determinant (SD)

Slater-Condon rules

Slow growth method

Small Curvature Semiclassical Adiabatic Ground-state (SCSAC) model

Small rings

Small component, in relativistic wave functions

SN2 reaction

Softness, defined from the electron density

Solvation Models (SMx)

Solvent Accessible Surface (SAS)

Sparse matrix

Spectral representation of a propagator

Sphere optimization

Spin contamination

Spin functions

Spin-Adapted Configurations (SAC)

Spin-Coupled Valence Bond (SCVB)

Spin-Dipolar (SD) operator

Spin-orbit interaction

Spin-other-orbit interaction

Spin-spin coupling

Spin-spin interaction

Spinorbital

Spinors

State correlation diagram

State selected CI/MCSCF

Static electron correlation

Static properties

Statistical error

Steepest Descent (SD) optimization method

Steric energy in force fields

STO-nG basis set

Stochastical dynamics

Stretch energy, in force field energies

Strong Orthogonality (SO), in generalized valence bond methods

Sum Over States (SOS) methods

Superoperators

Suprafacial, Woodward-Hoffmann rules

Susceptibility

Symbolic variables, for optimizations

Symmetrical orthogonalization of basis sets

Symmetry breaking, of wave functions

Symmetry adapted functions

Synchronous Transit-Guided Quasi-Newton (STQN)

Synchronous reaction

Systematic error

Systematic stratified sampling

T1-diagnostic, in coupled clsuter methods

TCSCF

Thermodynamic Perturbation

Thermodynamic Integration

Thermodynamical cycle

Thomas-Fermi (TF), Thomas-Fermi-Dirac (TFD) models

Time-Dependent Hartree-Fock (TDHF)

Torsional energy

Trajectory

Transition structure modelling

Transition State Theory (TST)

Transmission coefficient

Triple Zeta plus Double Polarization (TZ2P) basis set

Triples, triply excited states

Triplet instability

TRIPOS force field

Truncated Newton-Raphson optimization method

Trust radius

Trust Radius Image Minimization (TRIM)optimization method

Turnover rule

Two Configuration Self Consistent Field (TCSCF) wave function

Two-electron operator

Two-electron integrals

Two-stage sampling

UFF force field

UMP2 method

Unitary transformation

Unitary matrix, transformation

United atom

Universal Force Field (UFF)

Unperturbed wave function

Unrestricted Hartree-Fock (UHF) method

Updated Hessian, in optimization methods

Vacuum state, second quantization

Valence Bond (VB) methods

Valence Shell Electron-Pair Repulsion (VSEPR) model

van der Waals energy

van der Waals surface

Variable metric optimization method

Variational Transition State Theory (VTST)

Variational Principle

Vector potential, for magnetic fields

Verlet algorithm, for molecular dynamics

Vibrational frequencies

Vibrational normal coordinates

Virtual MO

von Niessen localization of molecular orbitals

Vosko, Wilk and Nusair (VWN) electron correlation functional

Water

Wave function stability

Wave package

Well-tempered basis set

Wigner correction, for tunnelling

Woodward-Hoffmann forbidden and allowed reactions

Woodward-Hoffmann (W-H) rules

X method

Z-Matrix

Z-vector method

Zeeman interaction

Zero field splitting

Zero Differential Overlap (ZDO)

Zero order wave function

Zeroth Order Regular Approximation (ZORA) model

Zwitterbewegung