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Preface
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Index
Contents
Preface
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
Single Point Calculations: Running TURBOMOLE Modules
Energy and Gradient Calculations
Calculation of Molecular Properties
Modules and Data Flow
Parallel Runs
Running Parallel Jobs
Running TURBOMOLE using the script TMOLE
Implementation
The file turbo.in
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
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
Prerequisites
How to Perform a Calculation
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
Periodic Electrostatic Embedded Cluster Method
General Information
Theoretical Background
Calculation Setup
Empirical Dispersion Correction for DFT Calculations
Second-order Møller-Plesset Perturbation Theory
Functionalities of MPGRAD and RIMP2
Some Theory
How to Prepare and Perform MP2 Calculations
Prerequisites
Rimp2 Calculations
Mpgrad Calculations
General Comments on MP2 Calculations, Practical Hints
Recommendations
Comments on Output
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 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
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
RI-MP2-R12 Calculations
Parallel RI-MP2 and RI-CC2 Calculations
Spin-component scaling approaches (SCS/SOS)
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
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
NH Input for a RHF Calculation
Main File control
File coord
File basis
File mos
NO input for an unrestricted DFT calculation
Main File control
File coord
File basis
TaCl Input for an RI-DFT Calculation with ECPs
Main File control
File coord
File basis
File auxbasis
Basisset optimization for Nitrogen
Main File control
File coord
File basis
File mos
ROHF of Two Open Shells
Extracts from control for O in Symmetry
Extracts from control for O in Symmetry
Samples for turbo.in files
Introduction
RI-MP2 calculation of Phenyl
Vibrational Spectrum of Phenyl
DFT calculation of Benzene
AOFORCE calculation of Benzene
UFF calculation of Water
Potential curve for the O-H bond in HO
Bending potential for Ag
The Perl-based Test Suite Structure
General
Running the tests
Taking the timings and benchmarking
Modes and options of the TTEST script
Bibliography
Index
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TURBOMOLE V5-10