Analytical energy gradients for internally contracted second-order multireference perturbation theory
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.1597672
Reference43 articles.
1. A simple method for the evaluation of the second-order-perturbation energy from external double-excitations with a CASSCF reference wavefunction
2. Consistent generalization of the Møller-Plesset partitioning to open-shell and multiconfigurational SCF reference states in many-body perturbation theory
3. Generalized Mo/ller–Plesset perturbation theory: Second order results for two‐configuration, open‐shell excited singlet, and doublet wave functions
4. Second-order perturbation theory with a CASSCF reference function
5. Generalized Møller—Plesset perturbation theory applied to general MCSCF reference wave functions
Cited by 249 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. Isotope Effects on the Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics;The Journal of Physical Chemistry A;2023-09-22
2. Scattering cross sections and collision integrals for N(4S)–N+(3P) and N(4S)–N+(1D) interactions;Physics of Fluids;2023-08-01
3. Mechanistic photophysics of tellurium‐substituted cytosine: Electronic structure calculations and nonadiabatic dynamics simulations1;Photochemistry and Photobiology;2023-07-12
4. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry;Journal of Chemical Theory and Computation;2023-05-22
5. Analytic first-order derivatives of CASPT2 with IPEA shift;The Journal of Chemical Physics;2023-05-05
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