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Index
Index
A
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
K
|
L
|
M
|
N
|
O
|
P
|
Q
|
R
|
S
|
T
|
U
|
V
|
X
|
Y
|
Z
A
A-Tensor
Accuracy
alternative elements
AMS driver
,
[1]
Analysis
Atomic Charges
Atomic charges
Atoms
B
Bader Analysis
Band Gap
Band gap calculations
Band Structure
Basis Set
basis set superposition error
Becke Grid
BerryPhase
Brillouin zone (BZ)
Broken Symmetry
BSSE
Bulk Modulus
C
Charge
Charges
CM5 (charge model 5)
Collinear
COOP
Coordinates
COSMO
D
Density Fitting
DFT-1/2
DFT-D3
DFT-D3(BJ)
DFT-D4
DIIS
Dipole Gradients
Dipole Moment
,
[1]
Direct Method
DOS
E
EELS
Effective Mass
EFG
Elastic Tensor
Elastic tensor
,
[1]
Electric Field
Electron energy density
Electronic Transport
ELF
Entropy
EPR
ESR
evGW
Exchange-Correlation Functionals
Excited States
F
Fat Bands
Fermi Surface
Form Factors
Fragments
Free Energy
Frequencies
Frozen Core
G
G-Tensor
G0W0
G3W2
Geometry
Geometry Optimization
GGA+U
GGA-1/2
ghost atoms
GTO Basis Set
GW
H
Hartree-Fock
Hartree-Fock Exchange
Hessian
,
[1]
Hirshfeld Charges
Homogeneous Electric Field
HSE
HubbardU
I
Infrared (IR) spectra / Normal Modes
Internal Energy
IRC (Intrinsic Reaction Coordinate)
Isotopes
K
K-Space
L
Lattice Vectors
LDA-1/2
LDOS
,
[1]
LIBXC
Linear Transit
M
Magnetic Field
Magnetization
MBPT
Mobility
Model Hamiltonian
Molecular Dynamics
Molecules detection
MP2
Mulliken Analysis
Multisecant
MultiStepper
N
NEB (Nudged Elastic Band)
NEGF
NMR
Non-Collinear
Normal Modes
NQCC
Nuclear Gradients / Forces
Nuclear model
Numerical Integration
O
OEP
OPWDOS
P
PDOS
PEDA
PEDA-NOCV
PES
PES point character
PESScan (Potential Energy Surface Scan)
Phonons
,
[1]
Plotting Crystal Orbitals
,
[1]
Plotting Densities
Plotting NOCV Deformation Densities
Plotting NOCV Orbitals
Point Charges
Potential Energy Surface
Properties
Properties at Nuclei
Q
Q-Tensor
qsGW
QTAIM
R
Radial Grid
Range-Separated Hybrids
Reciprocal Space
Recommendations
Relativistic Effects
Resolution of the Identity
Restarts
RPA
S
SCF Options
Shear Modulus
Shielding Tensor
Single Point
site occupancy
SM12
Solvation
Solvation Model 12
Solvent Effects
Specific Heat
Spin-orbit
STM
STO Basis Set
Stress tensor
Structure Relaxation
Symmetry
T
Task
TDCDFT
Technical precision
Thermodynamic
Thermodynamic properties
Tight binding
Transition State Search
U
Unrestricted calculation
V
VCA
VCD (Vibrational Circular Dichroism)
Vibrational Analysis
virtual crystal approximation
Voronoi Charges (VDD)
Voronoi Grid
X
X-Ray
xyz
Y
Young Modulus
Z
Zero-point Energy
ZlmFit
ZORA