On using potential, gradient, and Hessian data in least squares fits of potentials: Application and tests for H2O
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.1520140
Reference12 articles.
1. Direct vibrational self-consistent field method: Applications to H2O and H2CO
2. Directab initiovariational calculation of vibrational energies of the H2O⋯Cl− complex and resolution of experimental differences
3. Learning to interpolate molecular potential energy surfaces with confidence: A Bayesian approach
4. Ab initio potential-energy surfaces for the reactions OH+H2↔H2O+H
5. A new analytic form ofab initiopotential energy function: An application to H2O
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