A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods

Published:2020-06-05 Issue:7 Volume:16 Page:4213-4225
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kozma Balázs¹^ORCID,Tajti Attila¹^ORCID,Demoulin Baptiste²,Izsák Róbert²^ORCID,Nooijen Marcel³^ORCID,Szalay Péter G.¹^ORCID

Affiliation:

1. Institute of Chemistry, Laboratory of Theoretical Chemistry, ELTE Eötvös Loránd University, P.O. Box 32, H-1518, Budapest 112, Hungary

2. Max-Planck-Institut für Kohlenforschung, 45470 Mülheim an der Ruhr, Germany

3. Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada

Funder

Max-Planck-Gesellschaft

Nemzeti Kutat?si Fejleszt?si ?s Innov?ci?s Hivatal

Natural Sciences and Engineering Research Council of Canada

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00154

Reference73 articles.

1. Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

2. Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

3. A long-range-corrected time-dependent density functional theory

4. Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States

5. A well-tempered density functional theory of electrons in molecules

Cited by 55 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. BSE@GW Prediction of Charge Transfer Exciton in Molecular Complexes: Assessment of Self-Energy and Exchange-Correlation Dependence;The Journal of Physical Chemistry A;2024-07-16

2. Reference Energies for Valence Ionizations and Satellite Transitions;Journal of Chemical Theory and Computation;2024-05-22

3. State-Specific Coupled-Cluster Methods for Excited States;Journal of Chemical Theory and Computation;2024-05-15

4. Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States;Journal of Chemical Theory and Computation;2024-05-02

5. A mountaineering strategy to excited states: Accurate vertical transition energies and benchmarks for substituted benzenes;Journal of Computational Chemistry;2024-04-25

同舟云学术

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