Analytical Gradient Theory for Resolvent-Fitted Second-Order Extended Multiconfiguration Perturbation Theory (XMCQDPT2)
Author:
Affiliation:
1. Department of Chemistry, Chungbuk National University (CBNU), Cheongju 28644, Korea
Funder
National Research Foundation of Korea
POSCO TJ Park Foundation
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00613
Reference57 articles.
1. Second-order perturbation theory with a CASSCF reference function
2. Second‐order perturbation theory with a complete active space self‐consistent field reference function
3. n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
4. N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant
5. Introduction ofn-electron valence states for multireference perturbation theory
Cited by 7 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. Multiconfigurational Methods Including XMCQDPT2 Theory for Excited States of Light-Sensitive Biosystems;Comprehensive Computational Chemistry;2024
2. Theoretical Insight into the Effect of Phosphorus Oxygenation on Nonradiative Decays: Comparative Analysis of P-Bridged Stilbene Analogs;ACS Physical Chemistry Au;2023-10-24
3. Analytic first-order derivatives of CASPT2 with IPEA shift;The Journal of Chemical Physics;2023-05-05
4. Algorithm for analytic nuclear energy gradients of state averaged DMRG-CASSCF theory with newly derived coupled-perturbed equations;The Journal of Chemical Physics;2023-02-07
5. Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods;Journal of Chemical Theory and Computation;2022-06-14
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