Chemtools

This is a collection of miscellaneous scripts and programs I wrote. Mostly TeraChem job creation and output processing stuff.

Table of Contents

1. autotc: Scripts to create many parameter-varied tc jobs, and an (optional) barebones process scheduler.
2. fft: A wrapper for DFT. Does pre-processing (window, mirror, etc.), plotting, and has some other bells and whistles.

External Links

The fft script has options to perform the FT using the method of Pade approximants. Credit to jjgoings for the original code and the authors of the original paper:

Bruner, Adam, Daniel LaMaster, and Kenneth Lopata. "Accelerated broadband spectra using transition dipole decomposition and Padé approximants." Journal of chemical theory and computation 12.8 (2016): 3741-3750.