Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
Author:
Affiliation:
1. Max-Planck-Institut für Chemische Energiekonversion, Mülheim an der Ruhr, Germany
2. Department of Chemistry, Virginia Tech, Blacksburg, Virginia, USA
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2015.1025114
Reference55 articles.
1. A New dimension to quantum chemistry: Theoretical methods for the analytic evaluation of first, second, and third derivatives of the molecular electronic energy with respect to nuclear coordinates
2. A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry
3. Some Recent Results concerning the Electronic Density and the Force Constants of Small Molecules
4. Force Constants and Dipole‐Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I
Cited by 40 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. Azo dye polyelectrolyte multilayer films reversibly re-soluble with visible light;Frontiers in Materials;2024-01-24
2. A Cooperative Cobalt-Driven System for One-Carbon Extension in the Synthesis of (Z)-Silyl Enol Ethers from Aldehydes: Unlocking Regio- and Stereoselectivity;Journal of the American Chemical Society;2023-12-12
3. Synthesis and isolation of a triplet bismuthinidene with a quenched magnetic response;Science;2023-06-09
4. Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments;The Journal of Chemical Physics;2023-05-23
5. A Cooperative Rhodium/Secondary Phosphine Oxide [Rh/P(O)nBu2] Template for Catalytic Hydrodefluorination of Perfluoroarenes;Angewandte Chemie International Edition;2023-04-19
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