Fragmentation at sp2 carbon atoms in fragment molecular orbital method,Journal of Computational Chemistry

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Fragmentation at sp2 carbon atoms in fragment molecular orbital method
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-03-20 , DOI: 10.1002/jcc.26190
Yoshinobu Akinaga ₁ , Koichiro Kato ₂ , Tatsuya Nakano ₃ , Kaori Fukuzawa _{4,

5} , Yuji Mochizuki _{5,

6}

Affiliation

In the fragment molecular orbital (FMO) method, a given molecular system is usually fragmented at sp3 carbon atoms. However, fragmentation at different sites sometimes becomes necessary. Hence, we propose fragmentation at sp2 carbon atoms in the FMO method. Projection operators are constructed using sp2 local orbitals. To maintain practical accuracy, it is essential to consider the three‐body effect. In order to suppress the corresponding increase of computational cost, we propose approximate models considering local trimers. Numerical verification shows that the present models are as accurate as or better than the standard FMO2 method in total energy with fragmentation at sp3 carbon atoms.

中文翻译：

碎片分子轨道法中sp2碳原子的碎片化

在碎片分子轨道 (FMO) 方法中，给定的分子系统通常在 sp3 碳原子处碎片化。但是，有时需要在不同站点进行分段。因此，我们建议在 FMO 方法中在 sp2 碳原子处碎裂。投影算子是使用 sp2 局部轨道构建的。为了保持实际精度，必须考虑三体效应。为了抑制计算成本的相应增加，我们提出了考虑局部三聚体的近似模型。数值验证表明，本模型在 sp3 碳原子碎裂的总能量方面与标准 FMO2 方法一样准确或优于标准 FMO2 方法。

更新日期：2020-03-20

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