Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians
Author:
Affiliation:
1. Gaussian, Inc., Wallingford, Connecticut 06492, United States
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00719
Reference48 articles.
1. Geometry optimization
2. Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces
3. Energy Landscapes
4. GEOMETRY OPTIMIZATION ON POTENTIAL ENERGY SURFACES
5. Algorithmic tools in the study of semiempirical potential surfaces
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