PASTA: Python algorithms for searching transition states

DOI10.1016/J.CPC.2018.06.026arXiv1805.00085WikidataQ123097110 ScholiaQ123097110MaRDI QIDQ6155429

Manish Jain, Satadeep Bhattacharjee, Seung-Cheol Lee, Sudipta Kundu

Publication date: 12 June 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1805.00085

zbMATH Keywords

DFTtransition stateenergy barrierAutoNEBCI-NEBNEB

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to classical thermodynamics (80-04)

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