Index

A

AMS driver, [1]

Atomic charges Atoms

B

Band structure

Bond orders Bulk modulus

C

Charge

charge transport properties Coordinates

D

Dipole Gradients

Dipole Moment Dispersion correction

E

Elastic tensor, [1], [2] electron mobility

Electronic transport Entropy

F

Fat bands fluorescence

Franck-Condon factors Free energy Frequencies

G

GBSA GCMC (Grand Canonical Monte Carlo)

Geometry Geometry Optimization GFN-xTB

H

Hessian, [1]

hole mobility Homogeneous Electric Field

I

Infrared (IR) spectra / Normal Modes Internal energy

IRC (Intrinsic Reaction Coordinate) Isotopes

K

k-space integration

L

Lattice Vectors

Linear Transit

M

Mayer bond orders

Molecular Dynamics Molecules detection

N

NEB (Nudged Elastic Band) NEGF

Normal modes Nuclear Gradients / Forces

P

PES PES point character PESScan (Potential Energy Surface Scan)

Phonons, [1] phosphorescence Point Charges Potential Energy Surface

S

Self consistent charges Shear modulus Single Point

Slater-Koster based DFTB Solvation model Specific heat Stress tensor

T

Task	Thermodynamic properties, [1] Transition State Search

V

VCD (Vibrational Circular Dichroism)

Vibrational Analysis vibrationally resolved electronic spectra

X

xTB

xyz

Y

Young modulus

Z

Zero-point energy