Automated Active Space Selection with Dipole Moments-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Automated Active Space Selection with Dipole Moments

Published:2023-04-11 Issue:9 Volume:19 Page:2469-2483
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kaufold Benjamin W.¹^ORCID,Chintala Nithin¹^ORCID,Pandeya Pratima¹²^ORCID,Dong Sijia S.¹³^ORCID

Affiliation:

1. Department of Chemistry and Chemical Biology, Northeastern University, Boston, Massachusetts 02115, United States

2. The Institute for Experiential AI, Northeastern University, Boston, Massachusetts 02115, United States

3. Department of Physics and Department of Chemical Engineering, Northeastern University, Boston, Massachusetts 02115, United States

Funder

Northeastern University

Roux Institute, Northeastern University

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c01128

Reference82 articles.

1. A simple method for the evaluation of the second-order-perturbation energy from external double-excitations with a CASSCF reference wavefunction

2. Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

3. Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree–Fock Orbitals

4. iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces

5. autoCAS: A Program for Fully Automated Multiconfigurational Calculations

Cited by 8 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 Structure Methods for Simulating Flavin’s Spectroscopy and Photophysics: Comparison of Multi-reference, TD-DFT, and Single-Reference Wave Function Methods;The Journal of Physical Chemistry B;2024-07-29

2. SCINE—Software for chemical interaction networks;The Journal of Chemical Physics;2024-06-10

3. Coupled cluster method tailored with quantum computing;Physical Review Research;2024-06-03

4. Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations;ACS Central Science;2024-03-27

5. Molecular π-Orbital Construction for Non-Planar Conjugated Systems;Journal of Chemical Theory and Computation;2023-12-22

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