Contents
Release 97.2, May 1998
Table of Contents
1. Introduction
- What Is Turbomole?
- Turbomole--The Insight® and standalone modes
- Comparison of the Insight and standalone modes of Turbomole
- Starting Turbomole
- Using this guide
- Additional information
- Note on documentation of command names
2. Theory
- Density functional theory methods
- Geometry optimization--the OPTIMIZE suite of algorithms
- Introduction
- Theory and implementation
- The EF algorithm and mode following
- Constrained optimization
- GDIIS
- Density of states graphs
- Statistical thermodynamics
- Theory
- Thermodynamic quantities
- Implementation
3. Implementation
- Organization of Turbomole
4. Command Summary--The Insight Environment
- Setup pulldown
- Symmetry pulldown
- Optimize pulldown
- Background_Job pulldown
- Run pulldown
- Analyze pulldown
5. Methodology--The Insight Environment
- Using Turbomole in the Insight environment
- Outline of basic steps of a Turbomole calculation
- Step 1: Defining the molecule
- Step 2: Setting up the calculation parameters
- Step 3: Performing the Turbomole calculation
- Step 4: Analyzing the results
- Setting up calculations with the commands in the Turbomole module
- Beginning a Turbomole session
- Defining the molecule and its point-group symmetry
- Specifying the system and type of calculation
- Finding and adjusting the molecular point-group symmetry
- Specifying parameters that control the calculation
- Using the Setup/Parameters command
- Selecting the calculation method
- Selecting the basis set
- Controlling disk and memory usage
- Defining the electronic state
- Setting up the SCF portion of a Turbomole job
- Calculating other properties with Turbomole
- Volumetric parameters
- Using OPTIMIZE in the Insight environment
- Setting up grid output
- Setting up the background job
- Starting the job
- Monitoring a background job
- Visual aids to analyzing results
- Displaying orbital contours
- Displaying charges
- Specifying isotopes
- Displaying normal mode vibrations
- Statistical thermodynamics
- Displaying density-of-states information
- Displaying a summary of Turbomole output
- Using other Insight pulldowns
6. Tutorial--The Insight Environment
- Pilot online tutorials
- Overview of tutorial lessons
7. Keywords Summary--Standalone Mode
- Header keywords
- Primary job control keywords
- Additional job control keywords
- DFT-specific keywords
- Keywords for controlling the external environment
- Keywords controlling calculation of properties
- Keywords for SCF tolerances and convergence control
- Keywords for control of geometry optimization
8. Methodology--Standalone Mode
- Running a Turbomole job
- Restarting a Turbomole job
APPENDICES
A. References
B. Glossary
C. Files
- Introduction
- File contents
- The .input file
- .turbo_archive (control) file
- _route.csh file
- q_isotopes.dat file
- Input for statistical mechanics analysis
- Sample .sum file
- .outmol file
- Output from statistical mechanics
D. Utilities
- Background jobs
- Shell scripts and utilities
E. Commands--Standalone Mode
- Turbomole .input file
- Format for documenting Turbomole keywords
- Detailed descriptions of keywords/options
- ACM_Coeffs
- AO_Integral_Filesize
- Basis
- Basis_Type
- Boys_Localization
- Calculate
- Charge
- Constraint
- Constraint_Method
- Damping
- DIIS
- Displacement_Convergence
- ECP
- ECP_Range
- Electric_Field
- Electrostatic_Moments
- ESP_Charges
- Excitation_Energy
- Excited_State_Method
- Excited_State_Multiplicity
- Excited_State_Symmetry
- Fixed
- Freq_Dep_Polarizability
- Frequencies
- Functionals
- GDIIS
- Geometry
- Gradient_Convergence
- Grid
- Hessian_File
- Hessian_Update
- Integration_Grid
- Level_Shift
- Locate
- Loewdin_Analysis
- Max_Core_Memory
- Max_Displacement
- Method
- MO_Guess
- MO_Integral_Filesize
- Mulliken_Analysis
- Multiplicity
- NMR_Shielding
- Number_Of_Excited_States
- Opt_Coordinate_System
- Opt_Cycles
- Opt_Energy_Convergence
- Opt_Use_Symmetry
- Plot
- Point_Charges
- Product
- Relativistic_Correction
- Roby_Davidson_Analysis
- SCF_Density_Convergence
- SCF_Energy_Convergence
- SCF_Iterations
- Spin
- Static_Polarizability
- Step_Size
- Swap_Alpha_Orbitals
- Swap_Beta_Orbitals
- Swap_Orbitals
- Symmetry
- Title
- TS_Mode
- Version
INDICES
List of Figures
List of Tables
Index
Last updated January 8, 1998.
Copyright © 1997, 1998, Molecular Simulations, Inc. All rights
reserved.