Contents

• Preface and General Information
  • Contributions and Acknowledgements
  • Features of TURBOMOLE
  • How to Quote Usage of TURBOMOLE
  • Modules and Their Functionality
  • Tools
  
  
• Installation of TURBOMOLE
• How to Run TURBOMOLE
  • A `Quick and Dirty' Tutorial
    • Single Point Calculations: Running TURBOMOLE Modules
    • Energy and Gradient Calculations
    • Calculation of Molecular Properties
    • Modules and Data Flow
  • Parallel Runs
    • Running Parallel Jobs -- MPI case
    • Running Parallel Jobs -- OpenMP case
  
  
• Preparing your input file with DEFINE
  • Universally Available Display Commands in DEFINE
  • Specifying Atomic Sets
  • control as Input and Output File
  • Be Prepared
  • The Geometry Main Menu
    • Description of commands
    • Internal Coordinate Menu
    • Manipulating the Geometry
  • The Atomic Attributes Menu
    • Description of the commands
  • Generating MO Start Vectors
    • The MO Start Vectors Menu
    • Assignment of Occupation Numbers
    • Orbital Specification Menu
    • Roothaan Parameters
    • Start-MOs for broken symmetry treatments ("flip")
  • The General Options Menu
    • Important commands
    • Special adjustments
    • Relax Options
    • Definition of External Electrostatic Fields
    • Properties
  
  
• Calculation of Molecular Structure and Ab Initio Molecular Dynamics
  • Structure Optimizations using the JOBEX Script
    • Options
    • Output
  • Program STATPT
    • General Information
    • Hessian matrix
    • Finding Minima
    • Finding transition states
  • Program Relax
    • Purpose
    • Optimization of General Coordinates
    • Force Constant Update Algorithms
    • Definition of Internal Coordinates
    • Structure Optimizations Using Internal Coordinates
    • Structure Optimization in Cartesian Coordinates
    • Optimization of Basis Sets (SCF only)
    • Simultaneous Optimization of Basis Set and Structure
    • Optimization of Structure and a Global Scaling Factor
    • Conversion from Internal to Cartesian Coordinates
    • Conversion of Cartesian Coordinates, Gradients and Force Constants to Internals
    • The m-Matrix
    • Initialization of Force Constant Matrices
    • Look at Results
  • Force Field Calculations
    • Purpose
    • How to Perform a UFF Calculation
    • The UFF implementation
  • Molecular Dynamics Calculations
  • Counterpoise-Corrections using the JOBBSSE Script
    • Options
    • Output
  
  
• Hartree-Fock and DFT Calculations
  • Background Theory
  • Exchange-Correlation Functionals Available
  • Restricted Open-Shell Hartree-Fock
    • Brief Description
    • One Open Shell
    • More Than One Open Shell
    • Miscellaneous
  • Two-component Hartree-Fock and DFT Calculations
    • Background Theory
    • How to use
  • Using the Douglas-Kroll-Hess (DKH) Hamiltonian
  • Periodic Electrostatic Embedded Cluster Method
    • General Information
    • Theoretical Background
    • Calculation Setup
  • Empirical Dispersion Correction for DFT Calculations
  
  
• Hartree-Fock and DFT Response Calculations: Stability, Dynamic Response Properties, and Excited States
  • Functionalities of ESCF and EGRAD
  • Theoretical Background
  • Implementation
  • How to Perform
    • Preliminaries
    • Polarizabilities and Optical Rotations
    • Stability Analysis
    • Vertical Excitation and CD Spectra
    • Excited State Geometry Optimizations
    • Excited State Force Constant Calculations
    • Polarizability Derivatives and Raman Spectra
  
  
• Second-order Møller-Plesset Perturbation Theory
  • Functionalities of MPGRAD, RIMP2, and RICC2
  • Some Theory
  • How to Prepare and Perform MP2 Calculations
  • General Comments on MP2 Calculations, Practical Hints
  • RI-MP2-F12 Calculations
  • Laplace-transformed SOS-RI-MP2 with (⁴) scaling costs
  
  
• Second-Order Approximate Coupled-Cluster (CC2) Calculations
  • CC2 Ground-State Energy Calculations
  • Calculation of Excitation Energies
  • First-Order Properties and Gradients
    • Ground State Properties, Gradients and Geometries
    • Excited State Properties, Gradients and Geometries
    • Visualization of densities and Density analysis
    • Fast geometry optimizations with RI-SCF based gradients
  • Transition Moments
  • Parallel RI-MP2 and RI-CC2 Calculations
  • Spin-component scaling approaches (SCS/SOS)
  
  
• CCSD, CCSD(F12) and CCSD(T) calculations
  • Characteristics of the Implementation and Computational Demands
  
  
• Calculation of Vibrational Frequencies and Vibrational Spectra
  • Analysis of Normal Modes in Terms of Internal Coordinates
  • Calculation of Raman Spectra
  • Vibrational frequencies with fixed atoms using NumForce
  
  
• Calculation of NMR Shieldings
  • Prerequisites
  • How to Perform a SCF of DFT Calculation
  • How to Perform a MP2 calculation
  • Chemical Shifts
  • Other Features and Known Limitations
  
  
• Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools
  • Wavefunction analysis and Molecular Properties
  • Interfaces to Visualization Tools
  
  
• Treatment of Solvation Effects with COSMO
• Keywords in the control file
  • Introduction
  • Format of Keywords and Comments
    • General Keywords
    • Keywords for System Specification
    • Keywords for redundant internal coordinates in $redund_inp
    • Keywords for Module UFF
    • Keywords for Modules DSCF and RIDFT
    • Keywords for Periodic Electrostatic Embedded Cluster Method
    • Keywords for COSMO
    • Keywords for Modules GRAD and RDGRAD
    • Keywords for Module AOFORCE
    • Keywords for Module ESCF
    • Keywords for Module EGRAD
    • Keywords for Modules MPGRAD and RIMP2
    • Keywords for Module RICC2
    • Keywords for Module RELAX
    • Keywords for Module STATPT
    • Keywords for Module MOLOCH
    • Keywords for wave function analysis and generation of plotting data
    • Keywords for Module FROG
    • Keywords for Module MPSHIFT
    • Keywords for Parallel Runs
  
  
• Sample control files
  • Introduction
  • NH₃ Input for a RHF Calculation
  • NO2 input for an unrestricted DFT calculation
  • TaCl5 Input for an RI-DFT Calculation with ECPs
  • Basisset optimization for Nitrogen
  • ROHF of Two Open Shells
  
  
• The Perl-based Test Suite Structure
  • General
  • Running the tests
  • Taking the timings and benchmarking
  • Modes and options of the TTEST script
  
  
• Bibliography
• Index