Calculation of isotropic hyperfine coupling constants by the symmetry adapted cluster expansion configuration interaction theory
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.454854
Reference38 articles.
1. Theory of Atomic Hyperfine Structure
2. Difficulties inab initio CI calculations of the hyperfine structure of small radicals
3. Efficient formulas for molecular integrals over the Hiller–Sucher–Feinberg identity using Cartesian Gaussian functions: Towards the improvement of spin density calculations
4. Cluster expansion of the wavefunction. Symmetry‐adapted‐cluster expansion, its variational determination, and extension of open‐shell orbital theory
5. Cluster expansion of the wavefunction. Symmetry‐adapted‐cluster expansion, its variational determination, and extension of open‐shell orbital theory
Cited by 38 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. Electron–Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian;Journal of Chemical Theory and Computation;2021-01-01
2. Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory;Journal of Chemical Theory and Computation;2016-08-15
3. Scalar Relativistic Calculations of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method in Combination with Third-Order Douglas–Kroll–Hess Transformation: Case Studies on 4d Transition Metals;Journal of Chemical Theory and Computation;2014-12-22
4. Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic 2Σ and Vinyl Radicals as Test Cases;Journal of Chemical Theory and Computation;2014-02-06
5. Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations;Chemical Reviews;2012-01-11
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