Efficient Strategies for Accurate Calculations of Electronic Excitation and Ionization Energies: Theory and Application to the Dehydro-m-xylylene Anion
Author:
Affiliation:
1. Department of Chemistry, University of Southern California, SSC 409A, Los Angeles, California 90089-0482
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp0542827
Reference47 articles.
1. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
2. Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
3. THE CONSTRUCTION AND INTERPRETATION OF MCSCF WAVEFUNCTIONS
4. Second-order perturbation theory with a CASSCF reference function
Cited by 13 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. Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II;Physical Chemistry Chemical Physics;2015
2. Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of H-Bonding and π-Stacking on the Ionization Energy of Adenine in the AATT Tetramer;The Journal of Physical Chemistry Letters;2012-09-11
3. Effects of Ethynyl Substituents on the Electronic Structure of Cyclobutadiene;The Journal of Physical Chemistry A;2012-03-12
4. The effect of local approximations in the ground-state coupled cluster wave function on electron affinities of large molecules;Molecular Physics;2012-02-20
5. Computational Investigation of Amine–Oxygen Exciplex Formation;The Journal of Physical Chemistry A;2011-08-18
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