CBS extrapolation in electronic structure pushed to the end: a revival of minimal and sub-minimal basis sets
Author:
Affiliation:
1. School of Physics and Physical Engineering
2. Qufu Normal University
3. 273165 Qufu
4. China
5. Departamento de Química, and Centro de Química
Abstract
The complete basis set (CBS) limit is secluded in calculations of electronic structure, and hence CBS extrapolation draws immediate attention.
Funder
Fundação para a Ciência e a Tecnologia
European Regional Development Fund
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP02932F
Reference106 articles.
1. T. Helgaker , P.Jørgensen and J.Olsen , Molecular Electronic-Structure Theory , Wiley , Chichester , 2000
2. Basis set selection for molecular calculations
3. Gaussian basis sets for molecular applications
4. Atomic orbital basis sets
5. The role of databases in support of computational chemistry calculations
Cited by 25 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Boron and nitrogen cluster families analogous to carbon family: how quasi-molecule theory predicts their planarity or otherwise;Molecular Physics;2024-04-25
2. Efficient Method for Numerical Calculations of Molecular Vibrational Frequencies by Exploiting Sparseness of Hessian Matrix;The Journal of Physical Chemistry A;2024-03-14
3. Cn, CnH and their anions: Quest for linearity with n≤8 even versus odd, and beyond;International Journal of Quantum Chemistry;2024-01-04
4. Reaction dynamics of C(3P) + Si2(X $^{3}\Sigma ^-_g$ ) → Si(3P) + SiC(X 3Π) on a global CHIPR potential energy surface of the ground state Si2C(X 1A1);Monthly Notices of the Royal Astronomical Society;2023-04-17
5. Scale-free-modeling (harmonic) vibrational frequencies: Assessing accuracy and cost-effectiveness by CBS extrapolation;The Journal of Chemical Physics;2022-11-07
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3