The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals

doi:10.1021/acs.jpca.0c01453

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	The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals
	Shang, Honghui 2; Yang, Jinlong 1,3
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2020-04-09
卷号	124 期号:14 页码:2897-2906
ISSN号	1089-5639
DOI	10.1021/acs.jpca.0c01453
英文摘要	When using atom-centered integration grids, the portion of the grid that belongs to a certain atom also moves when this atom is displaced. In the paper, we investigate the moving-grid effect in the calculation of the harmonic vibrational frequencies when using all-electron full-potential numeric atomic-centered orbitals as the basis set. We find that, unlike the first-order derivative (i.e., forces), the movinggrid effect plays an essential role for the second-order derivatives (i.e., vibrational frequencies). Further analysis reveals that the predominantly diagonal force constant terms are affected, which can be bypassed efficiently by invoking translational symmetry. Our approaches have been demonstrated in both finite (molecules) and extended (periodic) systems.
资助项目	Strategic Priority Research Program of Chinese Academy of Sciences[XDC01040100]
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000526394300019
内容类型	期刊论文
源URL	[http://119.78.100.204/handle/2XEOYT63/14261]
专题	中国科学院计算技术研究所期刊论文_英文
通讯作者	Shang, Honghui
作者单位	1.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Dept Chem Phys, Hefei 230026, Anhui, Peoples R China 2.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100190, Peoples R China 3.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Shang, Honghui,Yang, Jinlong. The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2020,124(14):2897-2906.
APA	Shang, Honghui,&Yang, Jinlong.(2020).The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals.JOURNAL OF PHYSICAL CHEMISTRY A,124(14),2897-2906.
MLA	Shang, Honghui,et al."The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals".JOURNAL OF PHYSICAL CHEMISTRY A 124.14(2020):2897-2906.