典型文献
Basis Sets Dependency in Constructing Spectroscopy-Accuracy Ab Initio Global Electric Dipole Moment Functions
文献摘要：
Recently,more attention have been paid on the con-struction of dipole moment functions(DMF)using the-oretical methods.However,the computational methods to construct DMFs are not validated as much as those for potential energy surfaces do.In this letter,using Ar…He as an example,we tested how spectroscopy-accuracy DMFs can be constructed using ab initio meth-ods.We especially focused on the basis set dependency in this scenario,i.e.,the convergence of DMF with the sizes of basis sets,basis set superposition error,and mid-bond functions.We also tested the explicitly correlated method,which converges with smaller basis sets than the conventional methods do.This work can serve as a pictorial sample of all these computational technologies behaving in the context of constructing DMFs.
文献关键词：
中图分类号：
作者姓名：
Yu Zhai;Hui Li
作者机构：
Institute of Theoretical Chemistry,College of Chemistry,Jilin University,Changchun 130023,China
文献出处：
引用格式：
[1]Yu Zhai;Hui Li-.Basis Sets Dependency in Constructing Spectroscopy-Accuracy Ab Initio Global Electric Dipole Moment Functions)[J].化学物理学报（英文版）,2022(01):52-57
A类：
Initio,DMFs
B类：
Basis,Sets,Dependency,Constructing,Spectroscopy,Accuracy,Ab,Global,Electric,Dipole,Moment,Functions,Recently,more,attention,have,been,paid,struction,dipole,moment,functions,using,oretical,methods,However,computational,are,not,validated,much,those,potential,energy,surfaces,do,this,letter,Ar,He,example,tested,how,spectroscopy,accuracy,can,constructed,ab,initio,We,especially,focused,basis,dependency,scenario,convergence,sizes,sets,superposition,error,mid,bond,also,explicitly,correlated,which,converges,smaller,than,conventional,This,work,serve,pictorial,sample,these,technologies,behaving,context,constructing
AB值：
0.636956
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