Contents ADF User's Guide
Table of Contents
Preface
.. ADF 2008.01
1 GENERAL
.. 1.1 Introduction
.. 1.2 Technical remarks, Terminology
.. 1.3 Running the program
2 INPUT
.. 2.1 Introduction
.. 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 Analysis
.. 2.8 Accuracy and Efficiency
.. 2.9 Restarts
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
.. 4.3 TAPE21
.. 4.4 TAPE13
.. 4.5 Plots: Density, Potential, Orbitals
5 APPENDICES
.. 5.1 Database
.. 5.2 Elements of the Periodic Table
.. 5.3 Symmetry
6 References
Keywords
Index
Keywords
-- page with Keywords
A1FIT
ADDDIFFUSEFIT
ALLOW
ALLPOINTS
ANALYTICALFREQ
AORESPONSE
ATOMS [1]
ATOMS [2]
ATOMS [3]
BADER
BASIS
BONDORDER
CDSPECTRUM
CHARGE
CINEB
COLLINEAR
COMMENT
COMMTIMING
CONSTRAINTS
COREPOTENTIALS
CREATE [1]
CREATE [2]
CREATE [3]
CREATE [4]
CURRENTRESPONSE
DEBUG
DEFINE
DEPENDENCY
DIPOLEMAT
DISK
DRF
EFIELD
ENERGYFRAG
EPRINT
EPSFIT
ESR
EXACTDENSITY
EXCITATIONS
EXTENDEDPOPAN
EXTERNALS
FDE [1]
FDE [2]
FILE
FITELSTAT
FORCEALDA
FRAGMENTS
FRAGOCCUPATIONS
FREQUENCIES
FULLFOCK
FULLSCF
GEOMETRY [1]
GEOMETRY [2]
GEOSTEP
GEOVAR [1]
GEOVAR [2]
HARTREEFOCK
HESSDIAG
HESSTEST
HFEXCHANGE
HYPERPOL
INLINE
INTEGRATION [1]
INTEGRATION [2]
INTEGRATION [3]
IRC
IRCSTART
KEY
LINEARCONSTRAINTS
LINEARSCALING
LINEARTRANSIT
LOCORB
METAGGA
MMDISPERSION
MODIFYEXCITATION
MODIFYSTARTPOTENTIAL
NEWDIIS
NONCOLLINEAR
NOPRINT
NOSAVE
OCCUPATIONS
OLDGRADIENTS
OPTICALROTATION
PRINT
QTENS
RADIALCOREGRID
RAMAN
RAMANRANGE
RELATIVISTIC
REMOVEFRAGORBITALS
RESPONSE
RESRAMAN [1]
RESRAMAN [2]
RESTART
RESTRAINT
SAVE
SCANFREQ
SCF
SFTDDFT
SICOEP
SINGULARFIT
SKIP
SLATERDETERMINANTS
SMOOTH
SOLVATION
STCONTRIB
STOPAFTER
SYMMETRY
TAILS
TDA
THERMO
TITLE
TOTALENERGY
TRANSITIONSTATE
UNITS
UNRESTRICTED
VANDERWAALS
VCD
VECTORLENGTH
VIBRON
XC
Index
-- page with Index
A-tensor
adf2aim
adfnbo
AIM
alternative elements
analytic second derivatives
atomic coordinates
atomic database [1]
atomic database [2]
atoms in molecules
automatic mode
B1LYP
B1PW91
B3LYP*
B3LYP
Bader's analysis
BAS
basic atoms
basis functions
basis set superposition error
basis sets [1]
basis sets [2]
BHandH
BHandHLYP
BLYP
bond energy analysis [1]
bond energy analysis [2]
bond order [1]
bond order [2]
bond order [3]
BP86
broken symmetry
BSSE
C6 coefficient
Cartesian functions
CD spectrum
charge analysis
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
create mode
CSOV analysis
Davidson algorithm
debug
delocalized coordinates
density fitting
dependency
DIIS
dipole allowed
dipole moment
discrete solvent RF model
dispersion (MM) [1]
dispersion (MM) [2]
dispersion coefficients
double group symmetry
doublet-doublet excitations
doublet-quartet excitations
DRF
EFG
electric field (homogeneous)
electric field gradient
electron paramagnetic resonance [1]
electron paramagnetic resonance [2]
electron smearing
electron spin resonance [1]
electron spin resonance [2]
electronic configuration [1]
electronic configuration [2]
electronic configuration [3]
end input
EPR [1]
EPR [2]
ESR [1]
ESR [2]
exchange-correlation
excitation energies spin-orbit
excitation energies
execution of ADF
FDE
fit functions
force constants
fragment mode
fragment orbitals
fragments files
fragments
frequencies
frequency scan
frozen core approximation
frozen-density embedding
g-tensor [1]
g-tensor [2]
gennbo
geometry optimization
GGA functionals
GGA-D
ghost atoms
GRAC
Hartree-Fock (post SCF)
Hartree-Fock (SCF) [1]
Hartree-Fock (SCF) [2]
Hessian
Hirshfeld charges
homogeneous electric field
hybrid functionals (post SCF)
hybrid functionals (SCF) [1]
hybrid functionals (SCF) [2]
hyperfine interaction
hyperpolarizability [1]
hyperpolarizability [2]
imaginary frequencies
infrared frequencies
infrared intensities
initial Hessian
internal coordinates
intrinsic reaction coordinate
IR frequencies
IRC
irreducible representation
isotope shift
KMLYP
KT1
LB94
LDA functionals
lifetime effects
linear dependency
linear scaling techniques
linear transit
localized orbitals
LT (linear transit)
magnetizability
Mayer bond order
MDC
memory usage
meta-GGA functionals
minimal input
MM dispersion [1]
MM dispersion [2]
model potentials [1]
model potentials [2]
MOPAC Z-matrix
mPBE
mPW
mPW1K
mPW1PW
Mulliken population
multiplet states
multipole derived charges
Nalewajski-Mrozek bond order
NBO-analysis
new optimization branch
NMR chemical shifts
NMR spin-spin coupling
non-collinear
NQCC
O3LYP
OLYP
OPBE0
open shell TDDFT
optical rotation (dispersion) [1]
optical rotation (dispersion) [2]
orbital localization
ORD [1]
ORD [2]
orthonormal basis
parallel version
partial Hessian
Pauli Hamiltonian
PBE
PBE0
Perdew-Zunger SIC
periodic table
point charges
polarizability at resonance
polarizability [1]
polarizability [2]
population analysis
precision SCF
precision
pseudopotentials
PW91
Q-tensor
QM/MM [1]
QM/MM [2]
quadrupole moment
Raman (resonance)
Raman for selected frequencies
Raman intensities
Raman scattering
reaction path
reduction of output
relativistic core potentials
relativistic effects
remove fragment orbitals
resonance Raman
response properties
restart file
restrained optimizations
revPBE
RPBE
run types
SAOP
SCF problems
Schönflies symbol
self-interaction correction
SFO population analysis
SFO
SIC potentials
singlet-singlet excitations
singlet-triplet excitations
smeared occupations
smoothing of gradients
solvent effects [1]
solvent effects [2]
spin-flip excitations
spin-orbit coupling
spin-orbit TDDFT
spin-polarized calculation
spin
STO basis sets [1]
STO basis sets [2]
STO
subspecies
symmetry label
symmetry
TAPE13
TAPE21
TDCDFT
TDDFT SO
TDDFT
thermodynamics
time-dependent current DFT
time-dependent DFT
total energy
transition state
trouble shooting
TS (transition state)
unrestricted calculation
unrestricted fragments
UV/Vis
van der Waals interaction [1]
van der Waals interaction [2]
van der Waals interaction [3]
VCD
VDD charges
Voronoi deformation density
VWN
Wesolowski-Warshel FDE
X-ray photoelectron spectroscopy
X3LYP
XC
XPS
Z-matrix coordinates
Zeeman interaction [1]
Zeeman interaction [2]
ZORA
2.5 Structure and Reactivity
Run Types
Runtype control and strategy parameters
Geometry Optimization
Optim
Branch
Iterations
Hessupd
Converge
Step
DIIS
Externprogram
Inithess
Transition State
Linear Transit
Linear Transit (new branch)
Linear Transit (old branch)
Symmetry in a Linear Transit
Intrinsic Reaction Coordinate
IRC start direction
Forward / Backward IRC paths
Climbing-Image Nudged Elastic Band
Recommendations concerning the NEB method.
Special Features
Initial Hessian
Constrained optimizations, LT (new branch)
Constrained optimizations, LT (old branch), IRC, NEB
Restrained optimizations
Symmetry versus constraints
Frequencies
Analytical Frequencies
Numerical Frequencies
Thermodynamics
Accuracy
Cartesian versus Z-matrix displacements
Frequencies and GEOVAR keyword
Isotope Shifts of Vibrational Frequencies
Scanning a Range of Frequencies
Smoothing of Gradients
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