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Contents
Index
T
URBOMOLE
Program Package for
ab initio
Electronic Structure Calculations
USER'S MANUAL
T
URBOMOLE
Version 5.9
17 February 2008
Contents
Preface
Contributions and Acknowledgements
Features of T
URBOMOLE
How to Quote Usage of T
URBOMOLE
Methods
Basis sets
Modules and Their Functionality
Tools
Installation of T
URBOMOLE
How to Run T
URBOMOLE
: A `Quick and Dirty' Tutorial
Single Point Calculations: Running T
URBOMOLE
Modules
Energy and Gradient Calculations
Calculation of Molecular Properties
Modules and Data Flow
Parallel Runs
Running Parallel Jobs
Setting up the parallel environment
Starting parallel jobs
Testing the parallel binaries
Running T
URBOMOLE
using the script T
MOLE
Implementation
The file
turbo.in
Section
%method
Available Properties
Possible levels of calculation
Basis set choice
Available general run options
Available SCF run options
Available run options for structure optimizations
Miscellaneous run options
Section
%coord
Optional Sections
Preparing your input file with D
EFINE
Universally Available Display Commands in D
EFINE
Specifying Atomic Sets
control
as Input and Output File
Be Prepared
Atomic Coordinates
Recommendation
Internal Coordinates
The Geometry Main Menu
Recommendation
Description of commands
Main Geometry Menu
Internal Coordinate Menu
Description of commands
Interactive Definition of Internal Coordinates
Specification of available internal coordinates
Manipulating the Geometry
The Atomic Attributes Menu
Basis sets available
Recommendation
Correlation-Consistent (Dunning) Basis Sets
Description of the commands
Generating MO Start Vectors
The MO Start Vectors Menu
Recommendation
Description of Commands
Assignment of Occupation Numbers
Recommendation
Description of Commands
Orbital Specification Menu
Roothaan Parameters
The General Options Menu
Important commands
DFT calculations
RI-
J
calculations
MARI-
J
option
Multiple auxiliary basis sets
RI in SCF calculations
Optimization to minima and transition structures using S
TATPT
Excited states, frequency-dependent properties, and stability analysis
MP2 and RI-MP2
CC2 calculations
2nd analytical derivatives
Special adjustments
SCF options
Menu drv
Debug Options for the Derivative Programs
Relax Options
Optimization Methods
Coordinate Updates
Interconversion Between Internal and Cartesian Coordinates
Updating the Hessian
General Boundary Conditions for Update
Special Boundary Conditions for Ahlrichs and Pulay Updates
Initialization of the Hessian
Definition of External Electrostatic Fields
Properties
Option
trace
Option
moments
Option
potential
Option
cowan-griffin
Option
localization
Option
population analyses
Option
plot
Calculation of Molecular Structure and
Ab Initio
Molecular Dynamics
Structure Optimizations using the J
OBEX
Script
Options
Output
Program S
TATPT
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 U
FF
Calculation
The U
FF
implementation
Molecular Dynamics Calculations
Counterpoise-Corrections using the J
OB
BSSE 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
Example
More Than One Open Shell
A Half-filled shell and all spins parallel
Two-electron singlet coupling
Two open shells
Miscellaneous
Valence states
Totally symmetric singlets for 2 or (2n
-2) electrons
Average of high-spin states
Second-order Møller-Plesset Perturbation Theory
Functionalities of M
PGRAD
and R
IMP2
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 E
SCF
and E
GRAD
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
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
Transition Moments
RI-MP2-R12 Calculations
Parallel RI-MP2 and RI-CC2 Calculations
Calculation of Vibrational Frequencies and Infrared Spectra
Prerequisites
Limitations
Analysis of Normal Modes in Terms of Internal Coordinates
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 C
OSMO
Keywords in the
control
file
Introduction
Format of Keywords and Comments
General Keywords
Keywords for System Specification
RHF
UHF
Keywords for redundant internal coordinates in
$redund_inp
Types of internal coordinates for the definition of m
Keywords for Module U
FF
Input Data Blocks Needed by U
FF
U
FF
Output Data Blocks
The file
ufftopology
Keywords for Modules D
SCF
and R
IDFT
RHF/ROHF
UHF
DFT
RI
RI-JK
MARI-
J
LHF
Keywords for C
OSMO
Keywords for Modules G
RAD
and R
DGRAD
Keywords for Module A
OFORCE
Keywords for Module E
SCF
ESCF calculations
Keywords for Module E
GRAD
Keywords for Modules M
PGRAD
and R
IMP2
Keywords Valid for Both M
PGRAD
and R
IMP2
M
PGRAD
: Essential Keywords
M
PGRAD
: Optional Keywords
R
IMP2
: Essential Keywords
Keywords for Module R
ICC2
Keywords for Module R
ELAX
Input Data Blocks Needed by R
ELAX
R
ELAX
Output Data Groups
Other Input/Output data used by R
ELAX
Keywords for Module S
TATPT
Keywords for Module M
OLOCH
Keywords for wave function analysis and generation of plotting data
Keywords for Module Frog
Keywords for Module M
PSHIFT
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
A
OFORCE
calculation of Benzene
U
FF
calculation of Water
Potential curve for the O-H bond in H
O
Bending potential for Ag
The Perl-based Test Suite Structure
General
Running the tests
Taking the timings and benchmarking
Modes and options of the T
TEST
script
Bibliography
Index
About this document ...
TURBOMOLE V5-9-1
Input for a RHF Calculation
input for an unrestricted DFT calculation
Input for an RI-DFT Calculation with ECPs
O
-2) electrons
in 
Symmetry
Symmetry