Write input file for frequency calculation

polyluxus / tools-for-g09.bash

Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.

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Write input file for frequency calculation #12

Closed polyluxus closed 6 years ago

polyluxus commented 6 years ago

New script g09.freqinput.sh makes running frequency calculations easier.
The collating bug is fixed in this script. This needs to be ported back to the other scripts that parse the route section.