Contents
1 Preface and General Information
 1.1 Contributions and Acknowledgements
 1.2 Features of TURBOMOLE
 1.3 How to Quote Usage of TURBOMOLE
 1.4 Modules and Their Functionality
 1.5 Tools
2 Installation of TURBOMOLE
 2.1 Install TURBOMOLE command line version
 2.2 Installation problems: How to solve
3 How to Run TURBOMOLE
 3.1 A ‘Quick and Dirty’ Tutorial
 3.2 Parallel Runs
4 Preparing your input file with DEFINE
 4.1 The Geometry Main Menu
 4.2 The Atomic Attributes Menu
 4.3 Generating MO Start Vectors
 4.4 The General Options Menu
5 Calculation of Molecular Structure and Ab Initio Molecular Dynamics
 5.1 Structure Optimizations using the JOBEX Script
 5.2 Program STATPT
 5.3 Program Relax
 5.4 Force Field Calculations
 5.5 Molecular Dynamics Calculations
 5.6 Global Structure Optimization – The DODO Program
 5.7 Counterpoise-Corrections using the JOBBSSE Script
 5.8 Reaction Path Optimization
6 Hartree–Fock and DFT Calculations for Molecular Systems
 
 Prerequisites
 How to Perform a Calculation
 6.1 Background Theory
 6.2 Exchange-Correlation Functionals Available
 6.3 Restricted Open-Shell Hartree–Fock
 6.4 Relativistic effects
 6.5 Dispersion Correction for DFT Calculations
 Density-based dispersion corrections of non-local vdW-DF type
 6.6 Energy Decomposition Analysis (EDA)
7 DFT Calculations for Molecular and Periodic Systems
 7.1 Functionalities of RIPER
 7.2 Theoretical Background
 7.3 How to Perform a Calculation
8 Hartree–Fock and DFT Response Calculations: Stability, Dynamic Response Properties, and Excited States
 
 8.1 Functionalities of Escf and Egrad
 8.2 Theoretical Background
 8.3 Implementation
 8.4 How to Perform
9 Second-order Møller–Plesset Perturbation Theory
 Preliminary note
 9.1 Functionalities of mpgrad, ricc2, and pnoccsd
 9.2 Some Theory
 9.3 How to Prepare and Perform MP2 Calculations
 9.4 General Comments on MP2 Calculations, Practical Hints
 9.5 RI-MP2-F12 Calculations
 9.6 LT-SOS-RI-MP2 with O(N4) scaling costs
 9.7 OSV-PNO-MP2 and OSV-PNO-MP2-F12 calculations
10 Second-Order Approximate Coupled-Cluster (CC2) Calculations
 Prerequisites
 How To Perform a Calculation
 How to quote
 10.1 CC2 Ground-State Energy Calculations
 10.2 Calculation of Excitation Energies
 10.3 First-Order Properties and Gradients
 10.4 Transition Moments
 10.5 Ground State Second-order Properties with MP2 and CC2
 10.6 Parallel RI-MP2 and RI-CC2 Calculations
 10.7 Spin-component scaling approaches (SCS/SOS)
11 CCSD, CCSD(F12*) and CCSD(T) calculations
 Prerequisites
 How To Perform a Calculation
 How to quote:
 11.1 Characteristics of the Implementation and Computational Demands
12 Random Phase Approximation Calculations: Energy and First-Order Properties
 12.1 Ground State Energy Theory
 12.2 Gradients Theory
 12.3 Further Recommendations
 12.4 Comments on the Output
13 Many body perturbation theory in the GW approximation
 
 13.1 Theoretical background.
 13.2 GW features.
 13.3 General recipe for G0W0 calculations
14 Calculation of Vibrational Frequencies and Vibrational Spectra
 Prerequisites
 Limitations
 14.1 Analysis of Normal Modes in Terms of Internal Coordinates
 14.2 Calculation of Raman Spectra
 14.3 Vibrational frequencies with fixed atoms using NumForce
 14.4 Interface to hotFCHT
15 First order electron-vibration coupling
 
 15.1 Theoretical background
 15.2 evib features
 15.3 General usage of evib
16 Calculation of NMR Shieldings
 
 16.1 Prerequisites
 16.2 How to Perform a SCF of DFT Calculation
 16.3 How to Perform a MP2 calculation
 16.4 Chemical Shifts
 Keywords for the module Mpshift
 16.5 Other Features and Known Limitations
17 Embedding and Solvation Effects
 17.1 Charge and multipole embedding
 17.2 Treatment of Solvation Effects with Cosmo
 17.3 Frozen Density Embedding calculations
 17.4 Periodic Electrostatic Embedded Cluster Method
 17.5 Polarizable embedding calculations
18 Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools
 
 18.1 Molecular Properties, Wavefunction Analysis, and Localized Orbitals
 18.2 Interfaces to Visualization Tools
19 Orbital Dependent Kohn-Sham Density Functional Theory
 
 19.1 Theoretical Background
 19.2 Implementation
 19.3 How to Perform
 19.4 How to plot the exchange potential
 19.5 How to quote
20 Keywords in the control file
 
 20.1 Introduction
 20.2 Format of Keywords and Comments
21 Sample control files
 
 21.1 Introduction
 21.2 NH3 Input for a RHF Calculation
 21.3 NO2 input for an unrestricted DFT calculation
 21.4 TaCl5 Input for an RI-DFT Calculation with ECPs
 21.5 Basisset optimization for Nitrogen
 21.6 ROHF of Two Open Shells
22 The Perl-based Test Suite Structure
 
 22.1 General
 22.2 Running the tests
 22.3 Taking the timings and benchmarking
 22.4 Modes and options of the TTEST script
Bibliography
Bibliography
Index
Index