3. Glossary

A

ADEX

Atomic Decomposition of Exchange

ADFT

Analytic Density Functional Theory

ADLD

Atomic Decomposition of London Dispersion

ALPB

Analytical Linearized Poisson-Boltzmann

B

BB

Boys-Bernardi

BSSE

Basis Set Superposition Error

BUPO

Bubblepoles

C

CC

Coupled-Cluster

cc-pVXZ

Dunning’s Corrleation Consistent Polarized Valence Basis Set Family of x-tuple Zeta Quality

CCSD

Coupled-Cluster with Singles and Doubles

CCSD(T)

Coupled-Cluster with Singles, Doubles and Perturbative Triples

CI

Configuration Interaction

CNDO

Complete Neglect of Differential Overlap

CP-SCF

Coupled Perturbed Self Consisten Field

CPCM

Conductor-like Continuum Polarization Model

CSF

Configuration State Function

D

DFT

Density Functional Theory

DIIS

Direct Inversion in Iterative Subspace

DLPNO

Domain-Based Local Pair Natural Orbital

DMRG

Density Matrix Renormalization Group

E

ECP

Effective Core Potential

EPR

Electron Paramagnetic Resonance

F

FB

Foster Boys Orbital Localization

FCI

Full Configuration Interaction

G

gCP

Geometrical Counterpoise

GGA

Generalized Gradient Approximation

GS-ROCIS

General-spin Restricted Open-Shell Configuration Interaction Singles

GVPT2

Generalized Vibrational Perturbation Theory of Second Order

H

HF

Hartree-Fock

HOMO

Highest Occupied Molecular Orbital

I

ICE

Iterative Configuration Expansion

INDO

Intermediate Neglect of Differential Overlap

K

KDIIS

Kolmar’s DIIS

L

LED

Local Energy Decomposition

LMO

Localized Molecular Orbital

LUMO

Lowest Unoccupied Molecular Orbital

M

MNDO

Modified Neglect of Diatomic Overlap

MO

Molecular Orbital

MP2

M\oller-Plesset Perturbation Theory of Second Order

N

NBO

Natural Bond Orbitals

NCS

Natural Chemical Shielding Analysis

NDDO

Neglect of Diatomic Differential Overlap

NDO

Neglect of Differential Overlap

NMR

Nuclear Magnetic Resonance

O

OO

Orbital-optimized

OPI

ORCA Python Interface

P

PCM

Polarizable Continuum Model

PM

Pipek Mezey Orbital Localization

PNO

Pair Natural Orbital

PP

Pseudopotential

Q

QRO

Quasi-restricted Orbitals

R

RHF

Restricted Hartree Fock

RI

Resolution of the Identity

RIXS

Resonant Inelastic X-ray Scattering

ROCIS

Restricted Open-Shell Configuration Interaction Singles

ROHF

Restricted Open-Shell Hartree Fock

RPA

Random Phase Approximation

S

SCF

Self-consistent Field

SOC

Spin-orbit Coupling

SSC

Spin-spin Coupling

T

TDA

Tamm-Dancoff Approximation

TRAH

Trust-Region Augmented Hessian

U

UCO

Unrestricted Corresponding Orbital

UHF

Unrestricted Hartree-Fock

UKS

Unrestricted Kohn-Sham

UNO

Unrestricted Natural Orbital

V

VCD

Vibrational Circular Dichroism

VPT2

Second-order Vibrational Perturbation Theory

W

WBO

Wiberg Bond Order

WFT

Wave Function Theory

X

X2C

Exact Two-Component

XAS

X-ray Absorption Spectroscopy

XES

X-ray Emission Spectroscopy

XMCD

X-ray Magnetic Circular Dichroism

XPS

X-ray Photoelectron Spectroscopy

Z

ZORA

Zeroth-Order Regular Approximation

ZPE

Zero-Point Energy