Simulations of Raman Spectra Using the Fragment Molecular Orbital Method

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• 作者：Hiroya Nakata ; Dmitri G. Fedorov ; Satoshi Yokojima ; Kazuo Kitaura ; Shinichiro Nakamura
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2014
• 出版时间：September 9, 2014
• 年：2014
• 卷：10
• 期：9
• 页码：3689-3698
• 全文大小：571K
• ISSN：1549-9626

文摘

We developed an approach to calculate normal Raman activities based on the fragment molecular orbital method. For this purpose, we derived the FMO gradient and coupled-perturbed Hartree鈥揊ock equations in the presence of the static electric field. The accuracy is evaluated in comparison with full ab initio calculations for a set of closed-shell and radical systems. We applied the method to calculate Raman and IR spectra of a polystyrene oligomer and crambin (PDB: 1CRN) and performed an assignment of peaks based on localized normal modes. The computational timings demonstrate the efficiency of the method.