Contents
Table of Contents
Preface
.. ADF 2007.01
1 GENERAL
.. 1.1 Introduction
.. .. Characterization of ADF
.. .. .. Functionality
.. .. .. Applicability
.. .. .. Model Hamiltonian
.. .. .. Analysis
.. .. .. Technical
.. .. Fragments
.. .. .. Basic atoms
.. .. .. Database
.. .. .. Automatic mode
.. .. Files
.. .. .. Standard output
.. .. Parallel execution
.. .. .. File names
.. 1.2 Technical remarks, Terminology
.. .. Basis functions and orbitals
.. .. .. Cartesian function sets, spurious components
.. .. .. Frozen core: Core Orbitals and Core Functions
.. .. .. Symmetry
.. .. .. Orthonormal basis
.. .. .. Fragments
.. .. .. Summary of functions and orbitals
.. .. Fit functions
.. .. Three-step build-up of the bonding
.. .. Transition State procedure
2 INPUT
.. 2.1 Introduction
.. .. Running the program
.. .. .. The run script 'start'
.. .. .. Files produced by ADF
.. .. Structure of the input
.. .. .. Delimiters
.. .. .. Uppercase and lowercase
.. .. Keywords
.. .. .. Irrelevant keys, misspelling of keys
.. .. Minimal input
.. .. .. Automatic mode
.. .. .. Create mode
.. .. .. Fragment mode
.. 2.2 Main Options
.. .. Parallel Execution
.. .. Run Types
.. .. .. Runtype control and strategy parameters
.. .. Atomic Coordinates
.. .. .. Mixed Cartesian and Z-matrix coordinates
.. .. Geometry Optimization
.. .. Transition State
.. .. Linear Transit
.. .. Intrinsic Reaction Coordinate
.. .. .. IRC start direction
.. .. .. Forward / Backward IRC paths
.. .. Climbing-Image Nudged Elastic Band
.. .. .. Recommendations concerning the NEB method.
.. .. Optimization: Special Features
.. .. .. geovar: constrained optimization, Linear Transit and NEB parameters
.. .. .. Constrained optimizations: coordinate types
.. .. .. Constrained optimizations: linear combinations of internal coordinates
.. .. .. Restrained optimizations
.. .. .. New constrained optimizations
.. .. .. Symmetry versus constraints
.. .. .. Z-matrix and symmetry
.. .. .. Symmetry in a Linear Transit
.. .. .. Summary of geovar, optim, and atoms
.. .. .. Initial Hessian
.. .. .. Hessian values for selected coordinates
.. .. Frequencies
.. .. .. Analytical Frequencies
.. .. .. Numerical Frequencies
.. .. .. Accuracy
.. .. .. Cartesian versus Z-matrix displacements
.. .. .. Frequencies and GEOVAR keyword
.. .. .. Isotope Shifts of Vibrational Frequencies
.. .. .. Scanning a Range of Frequencies
.. .. .. Raman Intensities for Selected Frequencies
.. .. .. Vibrational Circular Dichroism (VCD) spectra.
.. .. Smoothing of Gradients
.. .. Fragments
.. .. .. Fragment files
.. .. QM/MM
.. .. Density Functional
.. .. .. Exchange Correlation Functionals
.. .. .. Defaults and special cases
.. .. .. .. Model potentials
.. .. .. .. Hartree-Fock and hybrid potentials
.. .. .. Meta-GGA and hybrid energy functionals
.. .. .. Self-Interaction Correction
.. .. .. General remarks
.. .. Relativistic effects
.. .. .. Pauli
.. .. .. ZORA
.. .. .. Spin-Orbit coupling
.. .. .. Relativistic core potentials
.. .. Solvent effects: COSMO
.. .. .. Warning about frequencies with COSMO model
.. .. Discrete Solvent Reaction Field Model: DRF
.. .. .. DRF Theory
.. .. .. Parameters needed in the DRF model
.. .. .. DRF input
.. .. .. .. EXTERNALS
.. .. Frozen-Density Embedding: FDE
.. .. .. FDE Input
.. .. .. Fragment-specific FDE options
.. .. .. General FDE options
.. .. .. Restrictions and pitfalls
.. .. Electric Field: Homogeneous and Point Charges
.. .. .. Orientation of the fields
.. .. .. Symmetry
.. .. .. Bonding energy
.. .. .. Polarizability and hyperpolarizability
.. .. MM Dispersion
.. .. Time-dependent DFT: Excitation Energies, (Hyper) Polarizabilities
.. .. .. General remarks on the use of the TDDFT Response and Excitation functionality
.. .. .. Excitation Input
.. .. .. Excitation energies for open-shell systems
.. .. .. .. Spin-flip excitation energies
.. .. .. Core Excitation energies
.. .. .. Excitation energies and Spin-Orbit coupling
.. .. .. Resonance Raman
.. .. .. .. Resonance Raman for several excited states
.. .. .. .. Restrictions: (avoided) crossings between excited-states
.. .. .. .. Restrictions: results not trustworthy for higher excited states
.. .. .. .. Advanced Restarts
.. .. .. .. Resonance Raman Input options
.. .. .. Applications of the Excitation feature in ADF
.. .. .. Input description for the Response functionality
.. .. .. Analysis options for TDDFT implementation (excitation energies and polarizabilities)
.. .. .. Time-dependent Current DFT
.. .. ESR
.. .. EFG
.. .. Electronic Configuration
.. .. .. Spin: restricted vs. unrestricted
.. .. .. Unrestricted and Spin-Orbit Coupling
.. .. .. Net Charge and Spin polarization
.. .. .. Orbital occupations: electronic configuration, excited states
.. .. .. CHARGE vs. OCCUPATIONS
.. .. .. Create mode
.. .. .. Frozen core vs. pseudopotentials
.. .. Multiplet States
.. .. Precision and Self-Consistency
.. .. .. Numerical Integration
.. .. .. Frequencies
.. .. .. Self-adapting precision during optimizations
.. .. .. More integration options
.. .. .. SCF
.. .. Interpretation of Input
.. .. .. Units of length and angle
.. .. .. Expressions
.. .. .. Constants and functions
.. .. .. Strings
.. .. .. Where does parsing apply?
.. .. .. Constants vs. geometric parameters
.. .. Restarts
.. .. .. Check-point file
.. .. .. General remarks
.. .. .. The restart key
.. .. .. Structure of the restart file
.. .. .. Data on the restart file
.. .. .. SCF data
.. .. .. Coordinates
.. .. .. Hessian
.. .. .. Transition State
.. .. .. Linear Transit
.. .. .. IRC
.. .. .. Frequencies
.. .. Printed Output
.. .. .. Print / NoPrint
.. .. .. Debug
.. .. .. Eprint
.. .. .. Eprint subkeys vs. Print switches
.. .. .. Fit
.. .. .. Frag
.. .. .. Freq
.. .. .. GeoStep
.. .. .. NumInt
.. .. .. OrbPop
.. .. .. OrbPopER
.. .. .. Repeat
.. .. .. SCF
.. .. .. SFO
.. .. .. TransitionField
.. .. .. Other Eprint subkeys
.. .. .. Orbital Energies
.. .. .. Mulliken Population Analysis
.. .. .. Population Analysis per MO
.. .. .. Mayer Bond orders
.. .. .. Reduction of output
.. .. ASCII Output Files with Atomic Coordinates
.. 2.3 More Options
.. .. General
.. .. .. Link-in Input files
.. .. .. Title and Comment
.. .. .. Layout of input
.. .. Geometry
.. .. .. Orientation of Local Atomic Coordinates
.. .. .. Symmetry
.. .. .. Ghost Atoms & Non-standard Chemical Elements
.. .. .. Creation
.. .. .. Use as fragment
.. .. .. Basis Set Superposition Error (BSSE)
.. .. Hamiltonian
.. .. .. Spin-polarized start-up potential
.. .. .. Unrestricted fragments
.. .. .. Remove Fragment Orbitals
.. .. .. Core Potentials
.. .. Properties and Analysis
.. .. .. NMR Chemical Shifts
.. .. .. NMR spin-spin coupling constants
.. .. .. EPR parameters
.. .. .. Localized Molecular Orbitals
.. .. .. Bond order analysis
.. .. .. NBO analysis
.. .. .. Bader's analysis
.. .. Precision
.. .. .. Numerical integration
.. .. .. Symmetric density fit
.. .. .. Fit integrals
.. .. .. True density in XC potential
.. .. .. Atomic radial grid
.. .. .. Dependency (basis set, fit set)
.. .. Control of Program Flow
.. .. .. Limited execution
.. .. .. Direct SCF: I/O vs. recalculation of data
.. .. .. Skipping
.. .. .. Ignore checks
.. .. .. Parallel Communication Timings
.. .. Technical Settings
.. .. .. Memory usage
.. .. .. Vector length
.. .. .. Tails and old gradients
.. .. .. Linearscaling
.. .. .. All Points
.. .. .. Full SCF
.. .. .. Full Fock
.. .. .. Electrostatic interactions from Fit density
.. .. .. Save info
3 Recommendations, problems, Questions
.. 3.1 Recommendations
.. .. Precision
.. .. Electronic Configuration
.. .. .. Spin-unrestricted versus spin-restricted, Spin states
.. .. Geometry Optimization
.. .. .. Bond angles of zero or 180 degrees
.. .. .. Sloppy modes
.. .. .. Step convergence
.. .. Basis Sets for Organic Molecules: Single-zeta vs. Double-zeta
.. .. Frequencies
.. .. Relativistic methods
.. 3.2 Trouble Shooting
.. .. License file corrupt
.. .. Recover from Crash
.. .. Memory Management
.. .. .. Insufficient Space for Allocation
.. .. SCF
.. .. .. No convergence
.. .. .. Convergence difficulties with spin-unrestricted calculations
.. .. .. Convergence difficulties with solvation calculations
.. .. Geometry Optimization
.. .. .. No convergence
.. .. .. Spurious jumps
.. .. .. Constraints are violated
.. .. .. Clearly wrong results (bond lengths)
.. .. Frequencies
.. .. .. Imaginary Frequencies
.. .. .. Geometry-displacement numbers in the logfile are not contiguous
.. .. Input ignored
.. .. SFO Populations
.. .. Error Aborts
.. .. Warnings
.. 3.3 Questions
4 FILES
.. 4.1 Parallel Execution
.. 4.2 Standard output
.. .. Input Echo, Output Header
.. .. Main Job Characteristics
.. .. Build Info: Fragments and Function Sets
.. .. Technical Parameters
.. .. Computational Report
.. .. Results
.. .. .. Nuclear and Electronic Configuration
.. .. .. ESR Properties
.. .. .. Populations, Charge analysis
.. .. .. Dipole moment, Quadrupole moment, Electrostatic potential
.. .. .. Energy and MO analysis
.. .. .. Summary of LT or IRC path(s)
.. .. Frequencies Results
.. .. Exit Procedure
.. .. Logfile
.. 4.3 Log file
.. 4.4 TAPE21
.. .. Contents of TAPE21
.. .. .. Section General
.. .. .. Section Geometry
.. .. .. Section Fragments
.. .. .. Section AtomTypes
.. .. .. Section Properties
.. .. .. Section Basis
.. .. .. Section Core
.. .. .. Section Fit
.. .. .. Section Num Int Params
.. .. .. Section Symmetry
.. .. .. Section Spin_orbit
.. .. .. Section Energy
.. .. .. Section Point_Charges
.. .. .. Section GeoOpt
.. .. .. Section TS
.. .. .. Section LT
.. .. .. Section IRC
.. .. .. Section IRC_Forward
.. .. .. Section IRC_Backward
.. .. .. Section Freq
.. .. .. Sections Ftyp n
.. .. .. Sections Ftyp n?
.. .. .. Section Freq Symmetry
.. .. .. Sections X
.. .. .. Sections Atyp n X
.. .. .. Section LqbasxLqfitx_xyznuc
.. .. .. Section GenptData
.. .. .. Section Multipole matrix elements
.. .. .. Section Irreducible matrix elements
.. .. .. Section ETS
.. .. Using Data from TAPE21
.. .. .. Representation of functions and frozen cores
.. .. .. Evaluation of the charge density and molecular orbitals
.. 4.5 TAPE13
.. .. Contents of TAPE13
.. .. .. Section Fit
.. .. .. Section Freq
.. .. .. Section Geometry
.. .. .. Section GeoOpt
.. .. .. Section IRC
.. .. .. Section IRC_Forward
.. .. .. Section IRC_Backward
.. .. .. Section LT
.. .. .. Section TS
5 RESULTS
.. 5.1 Properties
.. .. Electronic Configuration, Orbital Energies
.. .. Populations and Atomic Charges
.. .. .. Mulliken populations
.. .. .. Atom charges, fragment charges, and bond orders
.. .. .. Bond order analysis
.. .. Energy
.. .. Thermodynamics
.. 5.2 Plots: Density, Potential, Orbitals
6 APPENDICES
.. 6.1 Database
.. .. Data File for Create
.. .. .. Title
.. .. .. Basis functions
.. .. .. Core expansion functions
.. .. .. Core description
.. .. .. Fit functions
.. .. .. Start-up fit coefficients
.. .. Example: Calcium
.. 6.2 Elements of the Periodic Table
.. 6.3 Symmetry
.. .. Schönfliess symbols and symmetry labels
.. .. Molecular orientation requirements
7 References
Keywords
Index
Keywords
-- page with Keywords
A1FIT
ADDDIFFUSEFIT
ALLOW
ALLPOINTS
ANALYTICALFREQ
ATOMS [1]
ATOMS [2]
ATOMS [3]
BASIS
BONDORDER
CDSPECTRUM
CHARGE
CINEB
COLLINEAR
COMMENT
COMMTIMING
CONSTRAINT
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
LINEARSCALING
LINEARTRANSIT
LOCORB
METAGGA
MMDISPERSION
MODIFYEXCITATION
MODIFYSTARTPOTENTIAL
NEWCONSTRAINTS
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
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 energy analysis [3]
bond order [1]
bond order [2]
bond order [3]
bond order [4]
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)
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
ghost atoms
GRAC
Hartree-Fock (post SCF)
Hartree-Fock (SCF) [1]
Hartree-Fock (SCF) [2]
Hessian
Hirshfeld charges [1]
Hirshfeld charges [2]
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
linear dependency
linear scaling techniques
linear transit
localized orbitals
LT (linear transit)
Mayer bond order [1]
Mayer bond order [2]
MDC [1]
MDC [2]
memory usage
meta-GGA functionals
minimal input
MM dispersion
model potentials [1]
model potentials [2]
MOPAC Z-matrix
mPBE
mPW
mPW1K
mPW1PW
Mulliken population
Mulliken poulation
multiplet states
multipole derived charges [1]
multipole derived charges [2]
Nalewajski-Mrozek bond order
NBO-analysis
NMR chemical shifts
NMR spin-spin coupling
non-collinear
NQCC
numerical integration
O3LYP
OLYP
OPBE0
open shell TDDFT
optical rotation (dispersion)
orbital localization
ORD
orthonormal basis
parallel version
partial Hessian
Pauli Hamiltonian
PBE
PBE0
Perdew-Zunger SIC
periodic table
point charges
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
transition state
trouble shooting
TS (transition state)
unrestricted calculation
unrestricted fragments
UV/Vis
van der Waals interaction [1]
van der Waals interaction [2]
VCD
VDD charges [1]
VDD charges [2]
Voronoi deformation density [1]
Voronoi deformation density [2]
VWN
X-ray photoelectron spectroscopy
X3LYP
XC
XPS
Z-matrix coordinates
Zeeman interaction [1]
Zeeman interaction [2]
ZORA
Populations and Atomic Charges
Mulliken populations
Atom charges, fragment charges, and bond orders
Bond order analysis
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