Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method

被引：12

作者：

Nakata, Hiroya ^{[1
]}

Nishimoto, Yoshio ^{[2
]}

Fedorov, Dmitri G. ^{[3
]}

机构：

[1] R&D Ctr Kagoshima, Dept Fundamental Technol Res, 1-4 Kokubu Yamashita Cho, Kirishima, Kagoshima 8994312, Japan

[2] Kyoto Univ, Fukui Inst Fundamental Chem, Sakyo Ku, 34-4 Takano Nishihiraki Cho, Kyoto 6068103, Japan

[3] Natl Inst Adv Ind Sci & Technol, Res Ctr Computat Design Adv Funct Mat CD FMat, 1-1-1 Umezono, Tsukuba, Ibaraki 3058568, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2016年 / 145卷 / 04期

关键词：

FREQUENCY NORMAL-MODES; VIBRATIONAL FREQUENCIES; RAMAN-SPECTRA; LARGE SYSTEMS; SIMULATIONS; PROTEINS; DYNAMICS; MACROMOLECULES; CHEMISTRY; PARAMETRIZATION;

D O I：

10.1063/1.4959231

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The analytic second derivative of the energy is developed for the fragment molecular orbital (FMO) method combined with density-functional tight-binding (DFTB), enabling simulations of infrared and Raman spectra of large molecular systems. The accuracy of the method is established in comparison to full DFTB without fragmentation for a set of representative systems. The performance of the FMO-DFTB Hessian is discussed for molecular systems containing up to 10 041 atoms. The method is applied to the study of the binding of alpha-cyclodextrin to polyethylene glycol, and the calculated IR spectrum of an epoxy amine oligomer reproduces experiment reasonably well. Published by AIP Publishing.

引用

页数：11

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