Sensitivity of semiclassical vibrational spectroscopy to potential energy surface accuracy: A test on formaldehyde
Author:
Funder
MIUR) [FARE programme No. R16KN7XBRB
Publisher
Elsevier BV
Subject
Spectroscopy
Reference57 articles.
1. Molecular potential energy surfaces constructed from interpolation of systematic fragment surfaces;Collins;J. Chem. Phys.,2007
2. Permutationally invariant potential energy surfaces in high dimensionality;Braams;Int. Rev. Phys. Chem.,2009
3. An empirical valence bond approach for comparing reactions in solutions and in enzymes;Warshel;J. Am. Chem. Soc.,1980
4. Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule–surface interactions;Jiang;J. Chem. Phys.,2014
5. Machine learning unifies the modeling of materials and molecules;Bartok;Sci. Adv.,2017
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