Compensation States Approach in the Hybrid Diabatization Scheme: Extension to Multidimensional Data and Properties
Author:
Affiliation:
1. Theoretische Chemie, Universität Bielefeld, Postfach 100131, D-33501 Bielefeld, Germany
Funder
Deutsche Forschungsgemeinschaft
Publisher
American Chemical Society (ACS)
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c01134
Reference94 articles.
1. Implications of rotation–inversion–permutation invariance for analytic molecular potential energy surfaces
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3. A general method for constructing multidimensional molecular potential energy surfaces fromabinitiocalculations
4. Interpolating moving least-squares methods for fitting potential energy surfaces: Detailed analysis of one-dimensional applications
5. Interpolating moving least-squares methods for fitting potential energy surfaces: Analysis of an application to a six-dimensional system
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