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polyluxus / tools-for-g09.bash

Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.
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freqwrite must recognise `gen` keyword #20

Closed polyluxus closed 6 years ago

polyluxus commented 6 years ago

If gen is given in the input stack, some method must be found to obtain the basis set input stack at the end of the file (alternatively give warning).

polyluxus commented 6 years ago

The script now detects the gen keywords and substitutes them with ChkBasis to retrieve specified manual basis set information from the checkpointfile. It issues warnings, if there might be any problems.