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Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis

[Image: see text] Two efficient methods, the Eckart frame algorithm and the multiorder derivative algorithm, for vibrational frequency calculation directly based on the raw data of atomic trajectory from the state-of-the-art first-principles molecular dynamics simulation are presented. The Eckart fr...

詳細記述

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書誌詳細
出版年:ACS Omega
第一著者: Wang, Shaoqing
フォーマット: Artigo
言語:Inglês
出版事項: American Chemical Society 2019
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC6648323/
https://ncbi.nlm.nih.gov/pubmed/31460016
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.8b03364
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