A series of functions for the automated generation, submission, and analysis of large batches of quantum chemistry calculations. The goal of this project is to develop tools for the automated computation of chemical, thermochemical, and steric features of molecules for use in machine learning and data science applications in chemistry.
Dependencies:
- Windows
- Open-Babel 2.4.1
- Gaussian
- Mathematica (Written using 11.1)
This site is depreciated. All functions have now been implemented (and improved) in python: https://github.com/PrincetonUniversity/auto-qchem