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
2.1.1 Settings for each user:
2.1.2 Setting system type and $PATH by hand
2.1.3 Testing the installation
2.2 Installation problems: How to solve
3 How to Run TURBOMOLE
3.1 A ‘Quick and Dirty’ Tutorial
3.1.1 Single Point Calculations: Running TURBOMOLE Modules
3.1.2 Energy and Gradient Calculations
3.1.3 Calculation of Molecular Properties
3.1.4 Modules and Data Flow
3.2 Parallel Runs
3.2.1 Running Parallel Jobs — MPI case
3.2.2 Running Parallel Jobs — SMP case
4 Preparing your input file with DEFINE
4.0.3 Universally Available Display Commands in DEFINE
4.0.4 Specifying Atomic Sets
4.0.5 control as Input and Output File
4.0.6 Be Prepared
4.1 The Geometry Main Menu
4.1.1 Description of commands
4.1.2 Internal Coordinate Menu
4.1.3 Manipulating the Geometry
4.2 The Atomic Attributes Menu
4.2.1 Description of the commands
4.3 Generating MO Start Vectors
4.3.1 The MO Start Vectors Menu
4.3.2 Assignment of Occupation Numbers
4.3.3 Orbital Specification Menu
4.3.4 Roothaan Parameters
4.3.5 Start-MOs for broken symmetry treatments ("flip")
4.4 The General Options Menu
4.4.1 Important commands
4.4.2 Special adjustments
4.4.3 Relax Options
4.4.4 Definition of External Electrostatic Fields
4.4.5 Properties
5 Calculation of Molecular Structure and Ab Initio Molecular Dynamics
5.1 Structure Optimizations using the JOBEX Script
5.1.1 Options
5.1.2 Output
5.2 Program STATPT
5.2.1 General Information
5.2.2 Hessian matrix
5.2.3 Finding Minima
5.2.4 Finding transition states
5.3 Program Relax
5.3.1 Purpose
5.3.2 Optimization of General Coordinates
5.3.3 Force Constant Update Algorithms
5.3.4 Definition of Internal Coordinates
5.3.5 Structure Optimizations Using Internal Coordinates
5.3.6 Structure Optimization in Cartesian Coordinates
5.3.7 Optimization of Basis Sets (SCF only)
5.3.8 Simultaneous Optimization of Basis Set and Structure
5.3.9 Optimization of Structure and a Global Scaling Factor
5.3.10 Conversion from Internal to Cartesian Coordinates
5.3.11 Conversion of Cartesian Coordinates, Gradients and Force
Constants to Internals
5.3.12 The m-Matrix
5.3.13 Initialization of Force Constant Matrices
5.3.14 Look at Results
5.4 Force Field Calculations
5.4.1 Purpose
5.4.2 How to Perform a UFF Calculation
5.4.3 The UFF implementation
5.5 Molecular Dynamics Calculations
5.6 Global Structure Optimization – The DODO Program
5.6.1 Genetic Algorithm
5.6.2 How to Perform
5.6.3 The DODO Input File
5.7 Counterpoise-Corrections using the JOBBSSE Script
5.7.1 Options
5.7.2 Output
5.8 Reaction Path Optimization
5.8.1 Background and Program structure
5.8.2 Input Structure
5.8.3 How it works
6 Hartree–Fock and DFT Calculations for Molecular Systems
6.1 Background Theory
6.2 Exchange-Correlation Functionals Available
6.2.1 Exchange-Correlation Functionals from XCFun library
6.3 Restricted Open-Shell Hartree–Fock
6.3.1 Brief Description
6.3.2 One Open Shell
6.3.3 More Than One Open Shell
6.3.4 Miscellaneous
6.4 Relativistic effects
6.4.1 One- and two-component relativistic methods
6.4.2 How to use
6.5 Dispersion Correction for DFT Calculations
6.6 Energy Decomposition Analysis (EDA)
6.6.1 How to perform
7 DFT Calculations for Molecular and Periodic Systems
7.1 Functionalities of RIPER
7.2 Theoretical Background
7.2.1 Kohn-Sham DFT for Molecular and Periodic Systems
7.2.2 RI-CFMM Approach
7.2.3 k Point Sampling Scheme
7.2.4 Metals and Semiconductors: Gaussian Smearing
7.2.5 Low-Memory Iterative Density Fitting Method
7.3 How to Perform a Calculation
7.3.1 Basis Sets for Periodic Calculations
7.3.2 Prerequisites
7.3.3 Creating the Input File
7.3.4 Single Point Energy and Gradient
7.3.5 Structure Optimization
7.3.6 Optimization of Cell Parameters
7.3.7 Band Structure Plots
7.3.8 Calculation of Densities and MOs on Grids
7.3.9 Density of States
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
8.4.1 Preliminaries
8.4.2 Polarizabilities and Optical Rotations
8.4.3 Stability Analysis
8.4.4 Vertical Excitation and CD Spectra
8.4.5 Excited State Geometry Optimizations
8.4.6 Excited State Force Constant Calculations
8.4.7 Polarizability Derivatives and Raman Spectra
9 Second-order Møller–Plesset Perturbation Theory
9.1 Functionalities of mpgrad, ricc2, and pnoccsd
9.1.1 How to quote
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 (4) scaling costs
9.7 OSV-PNO-MP2 and OSV-PNO-MP2-F12 calculations
10 Second-Order Approximate Coupled-Cluster (CC2) Calculations
10.1 CC2 Ground-State Energy Calculations
10.2 Calculation of Excitation Energies
10.3 First-Order Properties and Gradients
10.3.1 Ground State Properties, Gradients and Geometries
10.3.2 Excited State Properties, Gradients and Geometries
10.3.3 Visualization of densities and Density analysis
10.3.4 Fast geometry optimizations with RI-SCF based gradients
10.4 Transition Moments
10.4.1 Ground to excited state transition moments
10.4.2 Transition moments between excited states
10.4.3 Ground to excited state two-photon transition moments
10.4.4 Phosphorescence lifetimes using SOC-PT-CC2
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
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 Single particle spectra based on the GW approximation
13.1.1 Theoretical background
13.1.2 GW features
13.1.3 General recipe for G0W0 calculations
13.2 Excitation energies from BSE
13.2.1 Theoretical background
13.2.2 BSE features
13.2.3 General recipe for a BSE calculation
14 Calculation of Vibrational Frequencies and Vibrational Spectra
14.1 Analysis of Normal Modes in Terms of Internal Coordinates
14.2 Calculation of Raman Spectra
14.3 Calculation of VCD Spectra
14.4 Vibrational frequencies with fixed atoms using NumForce
14.5 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
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
17.3.1 Background Theory
17.3.2 Frozen Density Embedding calculations using the FDE script
17.3.3 Options
17.3.4 FDE with hybrid and orbital-dependent functionals
17.4 Periodic Electrostatic Embedded Cluster Method
17.4.1 General Information
17.4.2 Theoretical Background
17.4.3 Calculation Setup
17.5 Polarizable embedding calculations
17.5.1 Theory
17.5.2 Computational details: SCF calculations
17.5.3 Computational details: PERI-CC2 calculations
18 Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization
Tools
18.1 Molecular Properties, Wavefunction Analysis, and Localized Orbitals
18.1.1 Selection of densities
18.1.2 Electrostatic moments
18.1.3 Relativistic corrections
18.1.4 Population analyses
18.1.5 Generation of localized MOs
18.1.6 Intrinsic Bond Orbitals Analysis
18.2 Interfaces to Visualization Tools
19 Orbital Dependent Kohn-Sham Density Functional Theory
19.1 Theoretical Background
19.2 Implementation
19.2.1 OEP-EXX
19.2.2 LHF
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
20.2.1 Keywords for System Specification
20.2.2 Keyword for the General Memory Specification
20.2.3 Other General Keywords
20.2.4 Keywords for redundant internal coordinates in $redund_inp
20.2.5 Keywords for Module uff
20.2.6 Keywords for Module woelfling
20.2.7 Keywords for Modules dscf and ridft
20.2.8 Keywords for Point Charge Embedding
20.2.9 Keywords for Periodic Electrostatic Embedded Cluster Method
20.2.10 Keywords for COSMO
20.2.11 Keywords for Module riper
20.2.12 Keywords for Modules grad and rdgrad
20.2.13 Keywords for Module aoforce
20.2.14 Keywords for Module evib
20.2.15 Keywords for Module escf
20.2.16 Keywords for Module rirpa
20.2.17 Keywords for Module egrad
20.2.18 Keywords for Module mpgrad
20.2.19 Keywords for Module ricc2
20.2.20 Keywords for Module ccsdf12
20.2.21 Keywords for Module pnoccsd
20.2.22 Keywords for Module relax
20.2.23 Keywords for Module statpt
20.2.24 Keywords for Module moloch
20.2.25 Keywords for wave function analysis and generation of plotting data
20.2.26 Keywords for Module frog
20.2.27 Keywords for Module mpshift
20.2.28 Keywords for Parallel Runs
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
Index