Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models
Author:
Affiliation:
1. Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland
Funder
Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung
Universit?t Basel
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00249
Reference78 articles.
1. Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases?
2. High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning
3. Machine Learning Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL, and PhysNet
4. Full-dimensional potential energy surface for acetylacetone and tunneling splittings
5. Glycolic Acid as a Vibrational Anharmonicity Benchmark
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