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Running TURBOMOLE using the script TMOLE

The Perl script Tmole drives the required TURBOMOLE modules on the basis of a GAUSSIAN style input file turbo.in. This facilitates the use of TURBOMOLE for users familiar with GAUSSIAN, which we assumed to be the case. Tmole allows e.g. to calculate the potential curve for stretch, bending and dihedral modes, a feature not automatically available in TURBOMOLE. Tmole does not support yet the whole functionality of TURBOMOLE and GAUSSIAN.

To give an idea, here a simple example for using Tmole. If you want to perform a geometry optimization of water at DFT-level with the B-P86 correlation-exchange functional and a basis set of SVP quality, you have to create the following file turbo.in:

%title
geometry optimization for water
%method
GEOMY :: b-p/SVP
%charge
0 
%coord
 0.00000000000000      0.00000000000000     -0.69098999073900     o
-1.46580510295113      0.00000000000000      0.34549499536950     h
 1.46580510295113      0.00000000000000      0.34549499536950     h
%end


Then start Tmole to perform the calculation. A successful completion is indicated by `tmole ended normally' at the end of output. The output is the same as a jobex output. Additional examples for turbo.in are given in Chapter 16.



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TURBOMOLE