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A `Quick and Dirty' Tutorial

All TURBOMOLE modules need the control file as input file. The control file provides directly or by cross references the information necessary for all kinds of runs and tasks (see Section 14). define provides step by step the control file: Coordinates, atomic attributes (e.g. basis sets), MO start vectors and keywords specific for the desired method of calculation. We recommend generating a set of Cartesian coordinates for the desired molecule using special molecular design software and converting this set into TURBOMOLE format (see Section 15.2) as input for define.

A straightforward way to perform a TURBOMOLE calculation from scratch is as follows:



Subsections
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Next: Single Point Calculations: Running Up: How to Run TURBOMOLE Previous: How to Run TURBOMOLE   Contents   Index
TURBOMOLE