Free trial
Toggle navigation
Applications
Products
Support
About us
Search
Keywords
Index
Search
Table of contents
General
AMS driver’s tasks and properties
Model Hamiltonians
Spectroscopy and properties
Electronic transport (NEGF)
Charge transport (transfer integrals)
Examples
Parameterizations
Required citations
References
Keywords
FAQ
DFTB
Documentation
/
DFTB
/
Index
Index
A
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
K
|
L
|
M
|
N
|
P
|
S
|
T
|
V
|
X
|
Y
|
Z
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
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