HPC Module: MECPro
Synopsis
adds MECPro to your environment
| About This Software | |
|---|---|
| Official Site | https://github.com/DanielEss-lab/mecpro |
| Tags |
Installed Versions
| Version | Install Date | Default? |
|---|---|---|
| 1.0.6 | 2024-06-25 |
Description
MECPro is a Python program designed to located so-called Mimimum Energy Crossing Points (MECP) where two spin states have degenerate moleuclar strucutres and energies. This Python program was developed based on a previous program written by Jeremy Harvey (KU Leuven).
Citation(s)
MECPro Version 1.0.6: Minimum Energy Crossing Program (2020), Justin D. Snyder, Lily-Anne Hamill, Kavika E. Faleumu, Allen R. Schultz and Daniel H. Ess
Category
| Library | Programming | Software | SysAdmin |
|---|---|---|---|