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A `Quick and Dirty' Tutorial

A detailed tutorial for the usage of TURBOMOLE on the command line can be found in the DOC directory of your TURBOMOLE installation or on the web site of COSMOlogic, see http://www.cosmologic.de/

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 15). 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 16.2) as input for define. Alternatively the graphical user interface TmoleX can be used to import and/or build molecules.

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



Subsections
next up previous contents index
Next: Single Point Calculations: Running Up: How to Run TURBOMOLE Previous: How to Run TURBOMOLE   Contents   Index
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