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Implementation

Tmole first generates from turbo.in an input file for define, the general input generator for TURBOMOLE (see Section 4). Then define is executed to generate the input file control, specifiying the type of calculation, basis set etc. Tmole finally executes the required modules of TURBOMOLE. The output of each program will be written to a file with suffix `.out'. So the output of ridft for example is in the file ridft.out. If one wants to perform a geometry optimization, Tmole starts the script jobex (for a description see Section 5.1).



TURBOMOLE