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HPC Module: MECPro

Synopsis

adds MECPro to your environment

About This Software
Official Site https://github.com/DanielEss-lab/mecpro
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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