Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers-Reference-Cited by-同舟云学术

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Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers

Published:2023-10-23 Issue:21 Volume:19 Page:7533-7541
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Shajan Akhil¹^ORCID,Manathunga Madushanka¹²^ORCID,Götz Andreas W.³^ORCID,Merz Kenneth M.¹²^ORCID

Affiliation:

1. Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States

2. Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, Michigan 48824, United States

3. San Diego Supercomputer Center, University of California San Diego, La Jolla, California 92093-0505, United States

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00188

Reference50 articles.

1. Exploring potential energy surfaces for chemical reactions: An overview of some practical methods

2. Optimization of strong and weak coordinates

3. Geometry optimization

4. Numerical Methods for Unconstrained Optimization and Nonlinear Equations.

5. Introduction to Non-Linear Optimization

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