ArticleThe journal of physical chemistry. A2024
Efficient Method for Numerical Calculations of Molecular Vibrational Frequencies by Exploiting Sparseness of Hessian Matrix.
Article in The journal of physical chemistry. A, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- The development of the generative adversarial supporting vector machine for molecular property generation.Journal of cheminformatics · 2025Article
- Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation.Journal of chemical theory and computation · 2025Article
- Superalkali nature of the SiRSC advances · 2024Article
- Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides.Science and technology of advanced materials · 2024Article
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4 authors.
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Abstract
Molecular vibrational frequency analysis plays an important role in theoretical and computational chemistry. However, in many cases, the analytical frequencies are unavailable, whereas frequency calculations using conventional numerical methods are very expensive. In this work, we propose an efficient method to numerically calculate the frequencies. Our main strategies are to exploit the sparseness of the Hessian matrix and to construct the
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