full script to analyse frequency calculations

polyluxus / tools-for-g09.bash

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

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full script to analyse frequency calculations #2

Closed polyluxus closed 8 years ago

polyluxus commented 8 years ago

This tool creates a summary for a single (or more) frequency calculation(s). It will, however, not fail if it is not one. In principle it looks for a defined set of keywords and writes them to the screen. See also http://codereview.stackexchange.com/q/131666/92423