期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 15, 期 24, 页码 9468-9492出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp50739d
关键词
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资金
- Saeree K. and Louis P. Fiedler Chair in chemistry
- HU
This review describes the vibrational self-consistent field (VSCF) method and its other variants for computing anharmonic vibrational spectroscopy of biological molecules. The superiority and limitations of this algorithm are discussed with examples. The spectroscopic accuracy of the VSCF method is compared with experimental results and other available state-of-the-art algorithms for various biologically important systems. For large biological molecules with many vibrational modes, the scaling of computational effort is investigated. The accuracy of the vibrational spectra of biological molecules using the VSCF approach for different electronic structure methods is also assessed. Finally, a few open problems and challenges in this field are discussed.
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