Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics

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	Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics
	Zeng, Qiao ; Liu, Jie ; Liang, WanZhen ; Liu J(刘婕) ; Liang WZ(梁万珍)
刊名	http://dx.doi.org/10.1063/1.4863563
	2014-05-14
关键词	ORBITAL GHO METHOD INTERMOLECULAR POTENTIAL FUNCTION TAMM-DANCOFF APPROXIMATION RED FLUORESCENT PROTEINS CONSISTENT-FIELD METHOD DIELS-ALDER REACTIONS GAUSSIAN-TYPE BASIS LARGE STOKES SHIFT QM/MM SIMULATIONS GEOMETRY OPTIMIZATIONS
英文摘要	National Science Foundation of China (NSFC) [21290193, 21373163]; National Basic Research Program of China [2011CB808501]; Ph.D. Programs Foundation of Ministry of Education of China; This work extends our previous works [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011); ibid. 135, 184111 (2011)] on analytical excited-state energy Hessian within the framework of time-dependent density functional theory (TDDFT) to couple with molecular mechanics (MM). The formalism, implementation, and applications of analytical first and second energy derivatives of TDDFT/MM excited state with respect to the nuclear and electric perturbations are presented. Their performances are demonstrated by the calculations of adiabatic excitation energies, and excited-state geometries, harmonic vibrational frequencies, and infrared intensities for a number of benchmark systems. The consistent results with the full quantum mechanical method and other hybrid theoretical methods indicate the reliability of the current numerical implementation of developed algorithms. The computational accuracy and efficiency of the current analytical approach are also checked and the computational efficient strategies are suggested to speed up the calculations of complex systems with many MM degrees of freedom. Finally, we apply the current analytical approach in TDDFT/MM to a realistic system, a red fluorescent protein chromophore together with part of its nearby protein matrix. The calculated results indicate that the rearrangement of the hydrogen bond interactions between the chromophore and the protein matrix is responsible for the large Stokes shift. (C) 2014 AIP Publishing LLC.
语种	英语
出版者	AMER INST PHYSICS
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/89298]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Zeng, Qiao,Liu, Jie,Liang, WanZhen,et al. Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics[J]. http://dx.doi.org/10.1063/1.4863563,2014.
APA	Zeng, Qiao,Liu, Jie,Liang, WanZhen,刘婕,&梁万珍.(2014).Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics.http://dx.doi.org/10.1063/1.4863563.
MLA	Zeng, Qiao,et al."Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics".http://dx.doi.org/10.1063/1.4863563 (2014).