renpj / scan_ts

Automated Relaxed Potential Energy Surface Scans (ARPESS)

This Program is forked from https://github.com/pplessow/scan-ts

• Constraint class stretchcombo for linear combinations of bond length to use with the ASE.
• Class arpess for performing transition state optimizations through Automated Relaxed Potential Energy Surface Scans (ARPESS).

Install

• Pre-requirement
  • ASE
  • matplotlib (optional, for plot in example)
• run python setup.py develop to get the code installed in develop mode.

Usage

For usage see the provided examples.

Theory described in:

J. Chem. Theory Comput. 2018, 14, 981−990

http://pubs.acs.org/doi/10.1021/acs.jctc.7b01070