ADF User's Guide - Contents

• REFERENCES 207INDEX
• PREFACE
  • ADF 2000.02
• 1 GENERAL
  • 1.1 INTRODUCTION
    • Characterization of ADF
      • Functionality
      • Applicability
      • Model Hamiltonian
      • Analysis
      • Technical
    • Fragments
      • Basic atoms
      • Database
      • Fragment libraries
    • 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
      • 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
    • Optimization: Special Features
      • GEOVAR: constrained optimization, Linear (synchronious) Transit parameters
      • Constrained optimizations: coordinate types
      • 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
      • Accuracy
      • Cartesian versus Z-matrix displacements
    • Fragments
      • Fragment files
    • QM/MM
    • Model Hamiltonian
      • Density Functional
        • Defaults and special cases
        • General remarks
      • Relativistic effects
        • Pauli
        • ZORA
        • Spin-Orbit coupling
        • Relativistic core potentials
      • Solvent effects: COSMO
      • Electric Field: Homogeneous and Point Charges
        • Orientation of the fields
        • Symmetry
        • Bonding energy
        • Polarizability and hyperpolarizability
    • Time-dependent DFT: Excitation Energies, (Hyper) Polarizabilities
      • General remarks on the use of the TDDFT Response and Excitation functionality
      • Excitation Input
      • Applications of the Excitation feature in ADF
      • Input description for the Response functionality
    • ESR
    • Electronic Configuration
      • Spin: restricted vs. unrestricted
      • 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
      • Repeat
      • SCF
      • SFO
      • TransitionField
      • Other EPRINT subkeys
      • Orbital Energies
      • Mulliken Population Analysis
      • Population Analysis per MO
      • 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
      • Localized Molecular Orbitals
    • Precision
      • Numerical integration
      • Symmetric density fit
      • Fit integrals
      • 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
      • 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
      • Iraloc: out of memory
      • Marker Error
    • SCF
      • No convergence
      • Convergence difficulties with spin-unrestricted 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, 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 and fragment charges
    • 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
• REFERENCES