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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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Implement shortcut for utility freqchk in wrapper #14

Closed polyluxus closed 5 years ago

polyluxus commented 6 years ago

While rerunning a frequency job is quite easy and with g09.freqwrite also quite easy to perform, another possibility to obtain thermochemistry data is using freqchk. Pre-building a routine to run this analysis could save a lot of time (not only computational).

polyluxus commented 5 years ago

Since the repository is no longer maintained, I'm closing the issue, as it will not be worked on.

The successor can be found at https://github.com/polyluxus/tools-for-g16.bash

(In any case, the implementation of this is redundant and wouldn't be of much more use than the existing tools.)