Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins
Author:
Affiliation:
1. Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, 70569 Stuttgart, Germany
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b01190
Reference103 articles.
1. Role of the Heme Active Site and Protein Environment in Structure, Spectra, and Function of the Cytochrome P450s
2. How O2 Binds to Heme
3. The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods
4. N�herungsmethode zur L�sung des quantenmechanischen Mehrk�rperproblems
5. New Developments in Molecular Orbital Theory
Cited by 155 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. Non-Orthogonal Configuration Interaction for Fragments;Comprehensive Computational Chemistry;2024
2. Computational Chemistry for Photochemical Reactions;Comprehensive Computational Chemistry;2024
3. Toward a Stochastic Complete Active Space Second-Order Perturbation Theory;The Journal of Physical Chemistry A;2023-12-28
4. Exploiting Locality in Full Configuration Interaction Quantum Monte Carlo for Fast Excitation Generation;Journal of Chemical Theory and Computation;2023-12-05
5. Multi-d-Occupancy as an Alternative Definition for the Double d-Shell Effect;The Journal of Physical Chemistry A;2023-11-20
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