AB initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference28 articles.
1. Relativistic effects on chemical properties
2. Relativistic Quantum Chemistry
3. Relativistic self‐consistent‐field (RSCF) theory for closed‐shell molecules
4. Relativistic self‐consistent‐field methods for molecules. I. Dirac–Fock multiconfiguration self‐consistent‐field theory for molecules and a single‐determinant Dirac–Fock self‐consistent‐field method for closed‐shell linear molecules
5. Relativistic self‐consistent‐field methods for molecules. II. A single‐determinant Dirac–Fock self‐consistent‐field method for closed‐shell polyatomic molecules
Cited by 157 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. Structural relaxation of materials with spin-orbit coupling: Analytical forces in spin-current DFT;Physical Review B;2023-10-16
2. The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory;Journal of Chemical Theory and Computation;2023-05-08
3. Perturbation Theory Treatment of Spin–Orbit Coupling. III: Coupled Perturbed Method for Solids;Journal of Chemical Theory and Computation;2023-03-14
4. Environmental considerations in ab initio calculations of electronic states of PtCl4−2 complexes;The Journal of Chemical Physics;2023-01-14
5. Molecular Structure;Springer Handbook of Atomic, Molecular, and Optical Physics;2023
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