Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging
Author:
Affiliation:
1. Department of Chemistry − BMC, Uppsala University, Uppsala 75123, Sweden
Funder
Vetenskapsr?det
Stiftelsen Olle Engkvist Byggm?stare
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c01163
Reference65 articles.
1. On the automatic restricted-step rational-function-optimization method
2. Geometry optimization
3. The trust-region self-consistent field method: Towards a black-box optimization in Hartree–Fock and Kohn–Sham theories
4. On the use of a Hessian model function in molecular geometry optimizations
5. The Convergence of a Class of Double-rank Minimization Algorithms 1. General Considerations
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