Convergence Problems – Computer Defenestration Prevention

Calculations on molecular, biological, and physical systems come with a common goal: determining the lowest, most stable energetic state(s), and thus the best example of the system to study computationally. To do this, the values of interest, usually energy, need to converge: i.e., after repeated changes, each result is nearly the same as the one …

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Parsing All That Output – GREP to the Rescue!!!

I will be discussing a useful approach to obtaining the desired output from Gaussian calculations using "grep" on Linux. Simple technique inspired by Linux knowledge and Gaussian manuals/books (see "Note 2" at bottom of post for details). For any newbie Linux users, my quoted out comments are acting as the Terminal command line and output …

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