Article ; Online: Efficient Method for Numerical Calculations of Molecular Vibrational Frequencies by Exploiting Sparseness of Hessian Matrix.
The journal of physical chemistry. A
2024 Volume 128, Issue 15, Page(s) 3024–3032
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 ... ...
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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Language | English |
Publishing date | 2024-03-14 |
Publishing country | United States |
Document type | Journal Article |
ISSN | 1520-5215 |
ISSN (online) | 1520-5215 |
DOI | 10.1021/acs.jpca.3c07645 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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