Glossary

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