Contents

• 1 Introduction
  • 1.1 Treatment of Molecular Symmetry
  • 1.2 The Role of the Dumpfile
  
  
• 2 Closed-Shell SCF Calculation
  • 2.1 Spherical Harmonic Basis Sets
  
  
• 3 Closed-Shell Direct-SCF Calculation
• 4 RHF Open Shell Calculation
  • 4.1 Direct-RHF Open Shell Calculation
  
  
• 5 UHF Calculation on the formaldehyde cation
  • 5.1 Direct-UHF Calculation on the formaldehyde cation
  
  
• 6 GVB Calculation on the formaldehyde molecule
  • 6.1 Direct-GVB Calculation on the formaldehyde molecule
  
  
• 7 ECP Calculation on the formaldehyde molecule
  • 7.1 Non-Local Pseudopotential Calculation
  • 7.2 Local Pseudopotential Calculation
  
  
• 8 In-core SCF Calculations
• 9 CASSCF Calculations
• 10 MCSCF Calculation
• 11 DFT Calculations
  • 11.1 The DFT Directive and Default Settings
  • 11.2 DFT Basis Sets
  • 11.3 DFT Directive Options
  • 11.4 Specification of Functionals
  • 11.5 Specification of Integration Grids
  • 11.6 Coulomb fitting
  
  
• 12 Møller Plesset MP2 and MP3 Calculations
  • 12.1 MP2 Calculations
  • 12.2 MP3 Calculations
  • 12.3 Freezing and Discarding Orbitals
  • 12.4 Direct-MP2 Calculations
  
  
• 13 Analysing the Wavefunction
  • 13.1 One-electron Property Evaluation
  • 13.2 Simplified Property Specification
  • 13.3 Localised Orbitals
  • 13.4 Distributed Multipole Analysis
  • 13.5 Graphical Analysis
  • 13.6 Population Analysis
  • 13.7 Morokuma Energy Decomposition Analysis
  
  
• 14 Restarting Integral and SCF Computations
• 15 Geometry Optimisation
  • 15.1 Internal Coordinate Optimisation
  • 15.2 Determining the Initial Hessian
  • 15.3 Cartesian Coordinate Optimisation
  • 15.4 Mixed Z-matrix and Cartesian Optimisation
  • 15.5 Energy-only Geometry Optimisation
  • 15.6 Post Hartree-Fock Geometry Optimisation
  
  
• 16 Transition State Optimisation
  • 16.1 DFT Transition State Optimisation
  • 16.2 CASSCF Transition State Optimisation
  • 16.3 MCSCF Transition State Optimisation
  • 16.4 MP2 Transition State Optimisation
  
  
• 17 Force Constant Calculations
  • 17.1 Numerical Force Constants
  • 17.2 Analytic Force Constants
  
  
• 18 Polarisability Calculations
• 19 Hyperpolarisability Calculations
• 20 Magnetisability Calculations
• 21 Infra-red Intensity Calculations
• 22 Calculation of Raman Intensities
• 23 Direct-CI Calculations
  • 23.1 Direct-CI - Single-reference CISD Calculations
  • 23.2 Direct-CI - Default CISD Calculations
  • 23.3 Direct-CI - Freezing and Discarding Orbitals
  • 23.4 Direct-CI - Multi-reference CI Calculations
  • 23.5 Direct-CI - Multi-reference MP2 and MP3 Calculations
  • 23.6 Direct-CI - Restarting Calculations
  • 23.7 Direct-CI - Property Calculations
  
  
• 24 Table-CI Calculations
  • 24.1 Table-CI and Molecular Symmetry
  • 24.2 Conventional Table-CI Calculations
  • 24.3 Conventional Table-CI - Single-reference CISD Calculations
  • 24.4 Conventional Table-CI - Freezing and Discarding Orbitals
  • 24.5 Conventional Table-CI - Multi-reference CI Calculations
  • 24.6 Conventional Table-CI - Default Sub-module Attributes
  • 24.7 Conventional Table-CI - Restarting Calculations
  • 24.8 Semi-direct Table-CI Calculations
  • 24.9 Semi-direct Table-CI - Multi-reference CI Calculations
  • 24.10 Semi-direct Table-CI - Default MRDCI Calculations
  • 24.11 Semi-direct Table-CI - Freezing and Discarding Orbitals
  • 24.12 Semi-direct Table-CI - Default Sub-module Attributes
  • 24.13 Semi-direct Table-CI - Restarting Calculations
  
  
• 25 Full-CI Calculations
• 26 Coupled-Cluster Calculations
• 27 CI Geometry Optimisation
  • 27.1 Direct-CI Geometry Optimisation
  • 27.2 Table-CI Geometry Optimisation
  • 27.3 CCSD Geometry Optimisation
  
  
• 28 Green's Function Calculations I. The OVGF Method
• 29 Green's Function Calculations II. The TDA Method
• 30 Linear Response Calculations I. The RPA Method
  • 30.1 Direct RPA calculations
  
  
• 31 Linear Response Calculations II. The MCLR Method
• 32 ZORA relativistic effects
• 33 Multiple RUNTYPE Calculations
  • 33.1 Geometry Optimisation and Direct-CI Calculation
  • 33.2 SCF Calculation and Property Evaluation
  • 33.3 Initial Hessian and Transition State Location
  • 33.4 Geometry Optimisation and Raman Intensities
  • 33.5 MCSCF Force Constant Calculation
  
  
• Bibliography