Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods
Author:
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
http://www.tandfonline.com/doi/pdf/10.1080/00268970802708942
Reference67 articles.
1. On the accuracy limits of orbital expansion methods: Explicit effects ofk-functions on atomic and molecular energies
2. Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers
3. The barrier to linearity of water
4. The second-order Møller–Plesset limit for the barrier to linearity of water
5. Complete basis set limit studies of conventional and R12 correlation methods: The silicon dicarbide (SiC[sub 2]) barrier to linearity
Cited by 78 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. Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn;The Journal of Chemical Physics;2024-03-15
2. A density‐fitting implementation of the density‐based basis‐set correction method;Journal of Computational Chemistry;2024-02-13
3. Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA;Journal of Chemical Theory and Computation;2023-07-24
4. Comprehensive exploration of graphically defined reaction spaces;Scientific Data;2023-03-20
5. Algorithmic Explorations of Unimolecular and Bimolecular Reaction Spaces**;Angewandte Chemie International Edition;2022-10-17
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