Sella, an Open-Source Automation-Friendly Molecular Saddle Point Optimizer
Author:
Affiliation:
1. Combustion Research Facility, Sandia National Laboratories, Livermore, California94551-0969, United States
Funder
Basic Energy Sciences
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00395
Reference54 articles.
1. Accelerated Saddle Point Refinement through Full Exploitation of Partial Hessian Diagonalization
2. Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems
3. Sella. 2022; https://github.com/zadorlab/sella,original-date:2019-04-09T15:16:08Z (accessed September 28, 2022).
4. The atomic simulation environment—a Python library for working with atoms
5. A comparison of geometry optimization with internal, cartesian, and mixed coordinates
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