BAND User's Guide - Contents

• I Introduction
  • Survey of Applications
    • Geometry Optimization
    • Transition State Search
    • Linear Transit
    • Frequencies
    • Excitations, (Hyper) Polarizabilities (Time Dependent DFT)
    • Relativistic
    • Model Hamiltonian
    • Fragments, Bond Energy Analysis
    • Electronic Configuration
    • Approximate Environment Effects and QM/MM methods in general
    • Special Applications
    • Properties and Property Programs
      • CNTRS
      • DENSF
      • DIRAC
      • DISPER
      • DOS
      • ESR
      • NMR
    • Periodic Structures (BAND)
• II Sample Runs
  • 1 H2O: GEOMETRY OPTIMIZATION
    • Creation of H and O
    • Z-matrix Optimization
    • Definition of (diagonal) start-up Hessian
    • Optimization in Cartesian coordinates
  • 2 FORMALDEHYDE: ANOTHER OPTIMIZATION
  • 3 AUH: SCALAR-RELATIVISTIC OPTIMIZATION
  • 4 AU2: ZORA RELATIVISTIC EFFECTS
  • 5 BI AND BI2: SPIN-ORBIT
    • Bi: single atom
    • Bi2 dimer
  • 6 NH3: FREQUENCIES
  • 7 HCN: LT, FREQUENCIES, TS, AND IRC
    • LT continuation
    • Frequencies at the estimated Transition State
    • TS search
    • TS search, using the Hessian from the Frequencies run
    • Constrained TS search
    • IRC scan of the reaction path
  • 8 CH4+HGCL2<=> CH3HGCL+HCL: A TS SEARCH
  • 9 N2: ELECTRIC FIELD, POINT CHARGE(S)
  • 10 NI(CO)4: COMPOUND FRAGMENTS
    • CO
    • Main calculation
  • 11 H2: SPIN-UNRESTRICTED FRAGMENTS
    • Excited state
  • 12 CR(NH3)6: MULTIPLET STATES
    • Average-of-Configuration
    • One-determinant states
  • 13 PTCL4H22-: FRAGMENTS AGAIN
    • Dirac: relativistic core potentials
    • Basic atoms, non-default settings
    • Fragments H2 and PtCl42-
    • Main calculation
  • 14 CR(CO)5+CO: BASIS SET SUPERPOSITION ERROR
    • Computational details
  • Basis II, including Core Functions
    • Creation of ghost atoms
    • BSSE for CO
    • BSSE for Cr(CO)5
    • Bond Energy calculation with BSSE correction
  • Relevance of Core Functions
    • BSSE and the size of the basis set
  • 15 N2+: LOCALIZED HOLE
  • 16 AU2: RESPONSE PROPERTIES
  • 17 HYPERPOL: HYPERPOLARIZABILITIES OF HE AND H2
  • 18 HF: DISPERSION COEFFICIENTS
  • 19 HCL: SOLVENT EFFECTS
  • 20 QMMM_BUTANE: BASIC QMMM ILLUSTRATION
  • 22 QMMM_CYT
  • 22 QMMM_SURFACE: ZIEGLER-NATTA CATALYSIS
  • 23 NO2: CONTOUR PLOTS USING DENSF AND CNTRS
  • 24 C2H2: LOCALIZATION OF MOLECULAR ORBITALS
  • 25 CU4CO: DENSITY OF STATES
  • 26 HBR: NMR CHEMICAL SHIFTS
  • 27 HGMEBR: NMR CHEMICAL SHIFTS
  • 28 TIF3: ESR PROPERTIES
  • 29 NACL: BULK CRYSTAL
  • 30 CU_SLAB: 2-DIM. PERIODIC SYSTEM
  • 31 CO ABSORPTION ON A CU SLAB
• References