DOK

Next: Contents Contents Index

TURBOMOLE

Program Package for ab initio

Electronic Structure Calculations

USER'S MANUAL

TURBOMOLE Version 6.2
7 May 2010

Contents
Preface and General Information
- Contributions and Acknowledgements
- Features of TURBOMOLE
- How to Quote Usage of TURBOMOLE
  - Methods
  - Basis sets
- Modules and Their Functionality
- Tools
Installation of TURBOMOLE
How to Run TURBOMOLE
- A `Quick and Dirty' Tutorial
- 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
- The Atomic Attributes Menu
- Generating MO Start Vectors
- The General Options Menu
Calculation of Molecular Structure and Ab Initio Molecular Dynamics
- Structure Optimizations using the JOBEX Script
  - Options
  - Output
- Program STATPT
- Program Relax
- Force Field Calculations
- Molecular Dynamics Calculations
- Counterpoise-Corrections using the JOBBSSE Script
  - Options
  - Output
Hartree-Fock and DFT Calculations
- Prerequisites
- How to Perform a Calculation
- Background Theory
- Exchange-Correlation Functionals Available
- Restricted Open-Shell Hartree-Fock
- Two-component Hartree-Fock and DFT Calculations
  - Background Theory
  - How to use
- Using the Douglas-Kroll-Hess (DKH) Hamiltonian
- Periodic Electrostatic Embedded Cluster Method
- 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
Second-order Møller-Plesset Perturbation Theory
- Functionalities of Mpgrad, Rimp2, Ricc2
- Some Theory
- How to Prepare and Perform MP2 Calculations
- General Comments on MP2 Calculations, Practical Hints
  - Recommendations
  - Comments on the Output
- RI-MP2-F12 Calculations
- Laplace-transformed SOS-RI-MP2 with $\cal {O}$ ( $\cal {N}$ ⁴) scaling costs
Second-Order Approximate Coupled-Cluster (CC2) Calculations
- Prerequisites
- How To Perform a Calculation
- How to quote
- CC2 Ground-State Energy Calculations
- Calculation of Excitation Energies
- First-Order Properties and Gradients
- Transition Moments
- Parallel RI-MP2 and RI-CC2 Calculations
- Spin-component scaling approaches (SCS/SOS)
CCSD, CCSD(F12) and CCSD(T) calculations
- Prerequisites
- How To Perform a Calculation
- Characteristics of the Implementation and Computational Demands
Calculation of Vibrational Frequencies and Vibrational Spectra
- Prerequisites
- Limitations
- 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
- Keywords for the module Mpshift
- Other Features and Known Limitations
Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools
- Wavefunction analysis and Molecular Properties
- Interfaces to Visualization Tools
  - Visualization of Molecular Geometry
  - Visualization of Densities, MOs, Electrostatic Potentials and Fields
Treatment of Solvation Effects with Cosmo
Keywords in the control file
- Introduction
- Format of Keywords and Comments
Sample control files
- Introduction
- NH₃ Input for a RHF Calculation
- NO 2 input for an unrestricted DFT calculation
- TaCl 5 Input for an RI-DFT Calculation with ECPs
- Basisset optimization for Nitrogen
- ROHF of Two Open Shells
  - Extracts from control for O₂ in D_3d Symmetry
  - Extracts from control for O₂ in D_2h Symmetry
The Perl-based Test Suite Structure
- General
- Running the tests
- Taking the timings and benchmarking
- Modes and options of the TTEST script
Bibliography
Index
About this document ...

TURBOMOLE