Simulations of Raman Spectra Using the Fragment Molecular Orbital Method.
Simulations of Raman Spectra Using the Fragment Molecular Orbital Method.
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DOI：
10.1021/ct5003829
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发表时间：
2014-07
影响因子：
5.5
通讯作者：
H. Nakata;D. Fedorov;S. Yokojima;K. Kitaura;Shinichiro Nakamura
中科院分区：
文献类型：
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作者：
H. Nakata;D. Fedorov;S. Yokojima;K. Kitaura;Shinichiro Nakamura
我们开发了一种基于碎片分子轨道法计算正常拉曼活性的方法。为此，我们推导了在静电场存在下的FMO梯度和耦合摄动Hartree-Fock方程。通过与一组闭壳和自由基体系的完全从头计算进行比较，对其精度进行了评价。我们应用该方法计算了聚苯乙烯低聚物和crambin （PDB: 1CRN）的拉曼和红外光谱，并基于局域正态模式进行了峰的分配。计算时序证明了该方法的有效性。
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-Fock 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.