TURBOMOLE manual

Manual Examples Structure tool Input generator

v8.0

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Manual Examples Structure tool Input generator

Contents Index Bibliography

1 Preface and General Information
2 Installation of Turbomole
- 2.1 Install TURBOMOLE command line version
- 2.2 Installation problems: How to solve
3 How to Run Turbomole
4 Preparing your input file with Define
5 Calculation of Molecular Structure and Ab Initio Molecular Dynamics
6 Hartree–Fock and DFT Calculations for Molecular Systems
7 DFT Calculations for Periodic Systems
8 Hartree–Fock and DFT Response Calculations: Stability, Dynamic Response Properties, and Excited States
9 Second-order Møller–Plesset Perturbation Theory
10 Second-Order Approximate Coupled-Cluster (CC2) Calculations
11 CCSD, CCSD(F12*) and CCSD(T) calculations
12 PNO-based CCSD and CCSD(T) calculations
13 Random Phase Approximation and Beyond: Energy and First-Order Properties
14 Many body perturbation theory in the GW approximation
- 14.1 Single particle spectra based on the GW approximation
- 14.2 Excitation energies from the Bethe–Salpeter equation
15 Calculation of Vibrational Frequencies and Vibrational Spectra
16 First order electron-vibration coupling
17 Calculation of NMR Shieldings and Couplings
- 17.1 NMR Shieldings of Closed-Shell Systems
- 17.2 NMR Coupling Constants of Closed-Shell Systems
18 EPR Properties
19 Calculation of Paramagnetic NMR Shieldings and Shifts
- 19.1 Theory and Formalism
- 19.2 How to Use
20 Mössbauer Properties
- 20.1 Contact Density and Isomer Shift
- 20.2 Electric Field Gradient
21 Embedding and Solvation Effects
22 Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools
- 22.1 Molecular Properties, Wavefunction Analysis, and Localized Orbitals
- 22.2 Interfaces to Visualization Tools
23 Orbital Dependent Kohn-Sham Density Functional Theory
24 Vibronic absorption and emission spectra
25 Keywords in the control file
- 25.1 Introduction
- 25.2 Format of Keywords and Comments
26 Sample control files
27 The Perl-based Test Suite Structure

TURBOMOLE 8.0

2 Installation of Turbomole

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