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

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