Multi-state local complete active space second-order perturbation theory using pair natural orbitals (PNO-MS-CASPT2)
Author:
Affiliation:
1. Max-Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany
2. Institute for Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany
Funder
Max-Planck-Gesellschaft
H2020 European Research Council
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5097644
Reference147 articles.
1. LiH Potential Curves and Wavefunctions for X 1Σ+, A 1Σ+, B 1Π, 3Σ+, and 3Π
2. MCSCF optimization through combined use of natural orbitals and the brillouin-levy-berthier theorem
3. A quadratically convergent MCSCF method for the simultaneous optimization of several states
4. Generalized Mo/ller–Plesset perturbation theory: Second order results for two‐configuration, open‐shell excited singlet, and doublet wave functions
5. Multireference Møller—Plesset method
Cited by 20 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. Quasi-degenerate extension of local N-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitals;The Journal of Chemical Physics;2024-05-16
2. Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group;Journal of Chemical Theory and Computation;2024-05-15
3. Air-Stable Dinuclear Complexes of Four-Coordinate ZnII and NiII Ions with a Radical Bridge: A Detailed Look at Redox Activity and Antiferromagnetic Coupling;Inorganic Chemistry;2024-03-19
4. Making quantum chemistry compressive and expressive: Toward practical ab‐initio simulation;WIREs Computational Molecular Science;2024-03
5. Cyclohepta[def]fluorene as a bistable molecule: first principles studies on its electronic structure and the effects of benzo-extension, substitution and solvation;Physical Chemistry Chemical Physics;2024
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