Contents ADF Manual
Table of Contents
Preface
.. ADF 2012
1 GENERAL
.. 1.1 Introduction
.. 1.2 List of Features
.. 1.3 Technical remarks, Terminology
.. 1.4 Running the program
.. 1.5 ADF-GUI
2 INPUT
.. 2.1 Minimal input
.. 2.2 Structure of the input
.. 2.3 Coordinates, basis sets, fragments
.. 2.4 Model Hamiltonians
.. 2.5 Structure and Reactivity
.. 2.6 Spectroscopic properties
.. 2.7 Transport properties
.. 2.8 Analysis
.. 2.9 Accuracy and Efficiency
.. 2.10 Restarts
.. 2.11 Examples
3 Recommendations, problems, Questions
.. 3.1 Recommendations
.. 3.2 Trouble Shooting
.. 3.3 Questions
4 RESULTS
.. 4.1 Results on standard output
.. 4.2 Log file, TAPE21, TAPE13
.. 4.3 ADF-GUI
.. 4.4 Densf: Volume Maps
.. 4.5 Dos: Density of States
.. 4.6 Other plotting programs
5 APPENDICES
.. 5.1 Database
.. 5.2 Elements of the Periodic Table
.. 5.3 Symmetry
.. 5.4 Binary result Files, KF utilities
.. 5.5 Scripting with ADF
6 References
Keywords
Index
Keywords
-- page with Keywords
A1FIT
ADDDIFFUSEFIT
ALLOW
ALLPOINTS
ANALYTICALFREQ
AORESPONSE
ARH
ATOMPROPS
ATOMS [1]
ATOMS [2]
ATOMS [3]
BADER
BASIS
BONDORDER
CDSPECTRUM
CHARGE
CINEB
COLLINEAR
COMMENT
COMMTIMING
CONSTRAINTS
COREPOTENTIALS
cpl GGA
cpl HYPERFINE
cpl NMRCOUPLING [1]
cpl NMRCOUPLING [2]
cpl [1]
cpl [2]
CREATE [1]
CREATE [2]
CURRENTRESPONSE
DEBUG
DEFINE
densf
DEPENDENCY
DISK
disper
dos
DRF
EFIELD
ENERGYFRAG
EPRINT
ESR
ETSNOCV
EXACTDENSITY
EXCITATIONS
EXCITEDGO
EXTENDEDPOPAN
EXTERNALS
fcf
FDE [1]
FDE [2]
FDE [3]
FILE
FITELSTAT
FORCEALDA
FRAGMENTS
FRAGMETAGGATOTEN
FRAGOCCUPATIONS
FREQUENCIES
FULLFOCK
FULLSCF
GEOMETRY [1]
GEOMETRY [2]
GEOSTEP
GEOVAR [1]
GEOVAR [2]
green
HARTREEFOCK
HESSDIAG
HESSTEST
HFATOMSPERPASS
HFEXCHANGE
HFMAXMEMORY
HYPERPOL
INLINE
INTEGRATION [1]
INTEGRATION [2]
INTEGRATION [3]
IRC
IRCSTART
KEY
kfbrowser
LINEARCONSTRAINTS
LINEARSCALING
LINEARTRANSIT
LOCORB
MBH
MCD
METAGGA
MMDISPERSION
MODIFYEXCITATION
MODIFYSTARTPOTENTIAL
nmr GFACTORS
nmr NMR
nmr [1]
nmr [2]
NONCOLLINEAR
NOPRINT
NOSAVE
NOSHAREDARRAYS
NUCLEARMODEL
OCCUPATIONS
OLDGRADIENTS
OPTICALROTATION
PRINT
QTENS
RADIALCOREGRID
RAMAN
RAMANRANGE
RELATIVISTIC
REMOVEFRAGORBITALS
RESPONSE
RESRAMAN [1]
RESRAMAN [2]
RESTART
RESTRAINT
RISM
SAVE
SCANFREQ
SCF
SCRF
SELECTEXCITATION
SFTDDFT
SICOEP
SINGULARFIT
SKIP
SLATERDETERMINANTS
SMOOTH
SOLVATION
SOMCD
SOPERT
SPINFLIP
STCONTRIB
STOPAFTER
SUBEXCI
SYMMETRY
TAILS
TDA
THERMO
TITLE
TOTALENERGY
TRANSFERINTEGRALS
TRANSITIONSTATE
TSRC
UNITS
UNRESTRICTED
VANDERWAALS
VCD
VECTORLENGTH
VIBRON
VSCRF
XC [1]
XC [2]
ZFS
Index
-- page with Index
3D-RISM
A-tensor
absorption spectrum
adf2aim
adfnbo
adfplt module
adfprep module
adfreport module
ADIIS
AIM
ALDA kernel
alternative elements
analytic second derivatives
ARH
atomic coordinates
atomic database [1]
atomic database [2]
atoms in molecules
Augmented Roothaan-Hall
automatic mode
B1LYP
B1PW91
B3LYP*
B3LYP
Bader's analysis
BAS
basic atoms
basis functions
basis set superposition error
basis sets [1]
basis sets [2]
BEE
BHandH
BHandHLYP
block constraints
BLYP
bond energy analysis [1]
bond energy analysis [2]
bond energy analysis [3]
bond order [1]
bond order [2]
bond order [3]
BP86
broken symmetry
BSSE
C6 coefficient
C8 coefficient
C10 coefficient
Cartesian functions
CD spectrum
CEDA
charge analysis
charge transport properties
CINEB
circular dichroism
climbing-image nudged elastic band
collinear
constrained optimizations [1]
constrained optimizations [2]
constrained optimizations [3]
constrained space orbital variation
convergence problems
core excitations
core potential
COSMO non-electrostatic term
COSMO TDDFT
COSMO
cpkf module
cpl module
create mode
CSOV analysis
Davidson algorithm
debug
delocalized coordinates
densf module
density fitting
dependency
DFT-D
DFT-D3
DIIS
dipole allowed
dipole moment
discrete solvent RF model
dispersion (MM)
dispersion coefficients
dmpkf module
dos module
double group symmetry
doublet-doublet excitations
doublet-quartet excitations
DRF
EDIIS
EFG
electric field (homogeneous)
electric field gradient
electron mobility
electron paramagnetic resonance
electron smearing
electron spin resonance
electronic configuration [1]
electronic configuration [2]
electronic configuration [3]
end input
energy decomposition analysis [1]
energy decomposition analysis [2]
energy decomposition analysis [3]
Energy-DIIS
epr module
EPR
ESR
ETS-NOCV
exchange-correlation
excitation energies spin-orbit
excitation energies
excited state optimizations
execution of ADF
Faraday B term
fcf module
FDE energy
FDE
finite nucleus
fit functions
fluorescence
force constants
fragment mode
fragment orbitals
fragments files
fragments
Franck-Condon factors
frequencies
frequency scan
frozen core approximation
frozen-density embedding
g-tensor
gennbo
geometry optimization
GGA functionals
GGA-D
GGA-D3
ghost atoms
GRAC
green module
Hartree-Fock (post SCF)
Hartree-Fock (SCF) [1]
Hartree-Fock (SCF) [2]
Hessian
HF exchange percentage
Hirshfeld charges
hole mobility
homogeneous electric field
HTBS
hybrid (SCF) [1]
hybrid (SCF) [2]
hybrid functionals (post SCF)
hyperfine interaction
hyperpolarizability [1]
hyperpolarizability [2]
imaginary frequencies
infrared frequencies
infrared intensities
initial Hessian
input parsing
internal coordinates
intrinsic reaction coordinate
IR frequencies
IRC
irreducible representation
isotope shift
KF command line utilities
KF GUI utility
kfbrowser module
KLI
KMLYP
KT1
LB94
LDA functionals
lifetime effects
linear dependency
linear scaling techniques
linear transit
LISTi
localized orbitals
long range dispersion interaction
LT (linear transit)
M06-2X
M06-HF
M06-L
M06
magnetic circular dichroism
magnetizability
Mayer bond order
MBH
MCD
MDC
MEAD
memory usage
meta-GGA (SCF) [1]
meta-GGA (SCF) [2]
meta-GGA functionals
meta-hybrid (SCF) [1]
meta-hybrid (SCF) [2]
minimal input
MM dispersion [1]
MM dispersion [2]
Mobile Block Hessian
model potentials [1]
model potentials [2]
molecular fragments
MOPAC Z-matrix
Mossbauer isomer shifts
Mossbauer quadrupole splittings
mPBE
mPW
mPW1K
mPW1PW
Mulliken population
multiplet states
multipole derived charges
Nalewajski-Mrozek bond order
NBO-analysis
NEGF
new optimization branch
NICS
NMR chemical shifts
nmr module [1]
nmr module [2]
NMR shielding tensor
NMR spin-spin couplings
NOCV
non-collinear
non-self-consistent Green's function
NQCC
NRVS
NSSCC
nuclear model
nuclear resonance vibrational spectroscopy
nuclear spin-spin coupling constant
nuclear-independent chemical shift
O3LYP
OEP
OLYP
OPBE0
open shell TDDFT
optical rotation (dispersion) [1]
optical rotation (dispersion) [2]
optimized effective potential
orbital localization
ORD [1]
ORD [2]
orthonormal basis
parallel version
paramagnetic NMR
partial Hessian
Pauli Hamiltonian
PBE
PBE0
PBEsol
Perdew-Zunger SIC
periodic table
phosphorescence
pkf module
point charges
polarizability at resonance
polarizability [1]
polarizability [2]
population analysis
precision SCF
precision
pseudopotentials
PW91
Q-tensor
QM/MM [1]
QM/MM [2]
QTAIM
quadrupole moment
Quild
Raman (resonance) [1]
Raman (resonance) [2]
Raman for selected frequencies
Raman intensities
Raman scattering
reaction path
reduced spin-spin coupling constant
reduction of output
relativistic core potentials
relativistic effects
remove fragment orbitals
resonance Raman [1]
resonance Raman [2]
response properties
restart file
restrained optimizations
revPBE
revTPSS
RISM
RPBE
run types
SAOP
SCF problems
Schönflies symbol
SCRF
self-interaction correction
SFO population analysis
SFO
shared arrays
SIC potentials
singlet-singlet excitations
singlet-triplet excitations
smeared occupations
smoothing of gradients
solvent effects [1]
solvent effects [2]
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
spin
SSB-D
standard basis sets
state selective excitations
STO basis sets [1]
STO basis sets [2]
STO
subspecies
subsystem DFT
subsystem TDDFT
symmetry label
symmetry
Tamm-Dancoff approximation
TAPE13
TAPE21
TDA
TDCDFT
TDDFT COSMO
TDDFT SO
TDDFT
thermodynamics
time-dependent current DFT
time-dependent DFT
total energy
TPSS
TPSSH
transition state
trouble shooting
TS (transition state)
TSRC
udmpkf module
unrestricted calculation
unrestricted fragments
UV/Vis
van der Waals interaction [1]
van der Waals interaction [2]
van der Waals
VCD
VDD charges
Verdet constant
vibrational Raman optical activity
vibrationally resolved electronic spectra
Voronoi deformation density
VROA
VSCRF
VWN
Wesolowski-Warshel FDE
X-ray photoelectron spectroscopy
X3LYP
XC
XLYP
XPS
Z-matrix coordinates
Zeeman interaction
zero-field splitting [1]
zero-field splitting [2]
ZFS excited state
ZFS ground state
ZORA
Density Functional
Exchange Correlation Potentials
Defaults, special cases, simple input
PBE functionals
SSB-D functional
Meta-GGA potentials
Model potentials
Hartree-Fock and (meta-)hybrid potentials
Simple XC potential input
Post-SCF energy functionals
GGA energy functionals
Meta-GGA and hybrid energy functionals
Self-Interaction Correction
General remarks
DFT-D3, DFT-D, MM dispersion corrected functionals
DFT-D3 functionals
DFT-D functionals
MM dispersion (old implementation)
85.10.201.17
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