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How to run: A brief overview.

Please note that there is a detailed step-by-step tutorial located in the DOC directory of your TURBOMOLE installation.

As mentioned in the section before, 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 18).

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 19.2) as input for define.

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


next up previous contents index
Next: Single Point Calculations: Running Up: A `Quick and Dirty' Previous: Before you start: TURBOMOLE   Contents   Index
TURBOMOLE M