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A `Quick and Dirty'
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DOK
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Installation of TURBOMOLE
Contents
Index
How to Run T
URBOMOLE
Subsections
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
Running calculations on different nodes
Testing the parallel binaries
Linear Algebra Settings
Sample simple PBS start script
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
TURBOMOLE
