Index

Symbols | A | B | C | D | E | F | G | H | I | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Z

Symbols

3D-RISM

A

A-tensor
adf2aim
adf2damqt
adfnbo
AIM
ALDA kernel
alternative elements
analytic second derivatives
ARH
Aromaticity
atomic coordinates
atoms in molecules
Augmented Roothaan-Hall
automatic mode

B

B1LYP
B1PW91
B3LYP
B3LYP*
Bader's analysis
BAS
basic atoms
basis functions
basis set file format
basis set superposition error
basis sets
BEE
BHandH
BHandHLYP
block constraints
BLYP
bond energy analysis, [1], [2]
bond order, [1]
BP86
broken symmetry
BSSE

C

C10 coefficient
C8 coefficient
CAM-B3LYP
CAMY-B3LYP
Cartesian functions
CD spectrum
CDFT
CEDA
charge analysis
charge model 5
charge transport properties
CINEB
circular dichroism
climbing-image nudged elastic band
CM5
collinear
constrained DFT
constrained optimizations, [1], [2]
constrained space orbital variation
Constricted Variational DFT
convergence problems
core excitations
core potential
COSMO
COSMO non-electrostatic term
COSMO TDDFT
cpl module
create mode
CSOV analysis
CV(n)-DFT
CVDFT

D

Davidson algorithm
dDsC dispersion correction
debug
delocalized coordinates
densf module
density fitting
dependency
DFT-D
DFT-D3
DFT-MBD
DFT-ulg
DIIS
DIM/QM
dipole allowed
dipole moment
discrete solvent RF model
dispersion coefficients
dispersion corrected functionals
dos module
double group symmetry, [1]
doublet-quartet excitations
DRF

E

EDIIS
EFG
electric field (homogeneous)
electric field gradient
electron mobility
electron paramagnetic resonance
electron smearing
electron spin resonance
electronic configuration, [1]
end input
energy decomposition analysis, [1], [2]
Energy-DIIS
EPR
epr module
ESR
ETS-NOCV
examples
exchange-correlation
excitation energies
excitation energies spin-orbit
excited state optimizations
execution of ADF

F

Faraday B term
fcf module
FDE
FDE energy
finite nucleus
fit functions
fluorescence
FOD
force constants
fractional orbital density
fragment mode
fragment orbitals
fragments
fragments files
Franck-Condon factors
frequencies
frequency scan
frozen core approximation
frozen-density embedding
full XC kernel

G

g-tensor
gennbo
geometry optimization
GGA functionals
GGA-D
GGA-D3
GGA-MBD
ghost atoms
gpu acceleration
GRAC
green module

H

Hartree-Fock
Hessian
HF exchange percentage
Hirshfeld charges
hole mobility
homogeneous electric field
HTBS
hybrid, [1]
hybrid functionals post SCF
hyperfine interaction
hyperpolarizability, [1]

I

imaginary frequencies
infrared frequencies
infrared intensities
initial Hessian
input parsing
internal coordinates
intrinsic reaction coordinate
IR frequencies
IRC
Iring aromaticity index
irreducible representation, [1]
isotope shift

K

KF GUI utility
kfbrowser module
KLI
KMLYP
KSSPECTRUM
KT1

L

LB94
LC functionals, [1]
LDA functionals
LI-DI matrix
LIBXC
lifetime effects
linear dependency
linear scaling techniques
linear transit
LIST)
LISTi
localized orbitals
long range corrected functionals, [1]
long range dispersion interaction
LT (linear transit)

M

M06
M06-2X
M06-HF
M06-L
magnetic circular dichroism
magnetizability
Mayer bond order
MBH
MCD
MCI aromaticity index
MDC
MEAD
memory usage
meta-GGA (SCF)
meta-GGA functionals
meta-hybrid
MetaGGA
minimal input
MM dispersion
Mobile Block Hessian
model potentials
molecular fragments
moments of inertia
MOPAC Z-matrix
Mossbauer isomer shifts
Mossbauer quadrupole splittings
mPBE
mPW
mPW1K
mPW1PW
Mulliken population
multiplet states
multipole derived charges

N

Nalewajski-Mrozek bond order
NBO-analysis
NEGF
new optimization branch
NICS
NMR chemical shifts
nmr module, [1]
NMR shielding tensor
NMR spin-spin couplings
NOCV
non-collinear
non-self-consistent Green's function
NQCC
NRVS
NSSCC
NTO
nuclear model
nuclear resonance vibrational spectroscopy
nuclear spin-spin coupling constant
nuclear-independent chemical shift

O

O3LYP
OEP
OLYP
OPBE0
open shell TDDFT
optical rotation (dispersion), [1]
optimized effective potential
orbital localization
ORD, [1]
orthonormal basis

P

parallel version
paramagnetic NMR
partial Hessian
Pauli Hamiltonian
PBE
PBE0
PBEsol
periodic table
phosphorescence
plasmonic CD
point charges
polarizability, [1], [2]
polarizability at resonance
population analysis
precision
precision SCF
pseudopotentials
PW91

Q

Q-tensor
QM/MM, [1]
QTAIM
quadrupole moment
quadrupole oscillator strength
Quild

R

Raman (resonance)
Raman for selected frequencies
Raman intensities
Raman scattering
range-separated functionals, [1]
reaction path
reduced spin-spin coupling constant
reduction of output
relativistic core potentials
relativistic effects
remove fragment orbitals
response properties
restart file
restrained optimizations
revPBE
revTPSS
RISM
RPBE
RS functionals, [1]
run types

S

S12g
SAOP
SCF
SCF accelerators (DIIS
SCF problems
Schönflies symbol
SCRF
self-interaction correction
SEROA
SFO
SFO population analysis
shared arrays
single orbital transition
singlet-singlet excitations
singlet-triplet excitations
SM12
smeared occupations
solvent effects, [1]
spin
spin-flip broken symmetry
spin-flip excitations
spin-orbit coupling
spin-orbit excitation energies
spin-orbit polarizability
spin-polarized calculation
spin-spin coupling constant
spin-spin Diamagnetic orbital term
spin-spin Fermi-Contact term
spin-spin Paramagnetic orbital term
spin-spin Spin-Dipole term
SSB-D
standard basis sets
state selective excitations
sTDA
sTDDFT
STO
STO basis sets
subspecies
subsystem DFT
subsystem TDDFT
symmetry, [1]
symmetry label

T

Tamm-Dancoff approximation
TAPE13
TAPE21
TD-DFT+TB
TD-DFTB
TDA
TDCDFT
TDDFT
TDDFT COSMO
TDDFT SO
thermodynamics
time-dependent current DFT
time-dependent DFT
total energy
TPSS
TPSSH
transition state
trouble shooting
TS (transition state)
TSRC

U

UFF dispersion correction
unrestricted calculation
unrestricted fragments
UV/Vis

V

van der Waals, [1], [2]
VCD
VDD charges
Verdet constant
vibrational Raman optical activity
vibrationally resolved electronic spectra
Voronoi deformation density
VROA
VSCRF
VWN

W

Wesolowski-Warshel FDE

X

X-ray photoelectron spectroscopy
X3LYP
XAS, [1]
XC
XC kernel
XCFUN
XES
XLYP
XPS

Z

Z-matrix coordinates
Zeeman interaction
zero-field splitting, [1]
ZFS excited state
ZFS ground state
ZORA