Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations-Reference-Cited by-同舟云学术

Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations

Published:2020-11-10 Issue:12 Volume:16 Page:7328-7341
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Tóth Zsuzsanna¹²,Pulay Peter¹^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, Fulbright College of Arts and Sciences, University of Arkansas, Fayetteville, Arkansas 72701, United States

2. Center for Applied Mathematics (CERMICS), Ecole des Ponts ParisTech, Champs sur Marne, 77455 France

Funder

Division of Chemistry

Arkansas Biosciences Institute

National Institute of General Medical Sciences

Division of Materials Research

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00123

Reference69 articles.

1. Selection of active spaces for multiconfigurational wavefunctions

2. A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects

3. Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states

4. Automated Selection of Active Orbital Spaces

5. Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes

Cited by 21 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. Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wave Functions;The Journal of Physical Chemistry A;2024-07-29

2. Strategies to Obtain Reliable Energy Landscapes from Embedded Multireference Correlated Wavefunction Methods for Surface Reactions;Journal of Chemical Theory and Computation;2024-07-15

3. Unveiling the electronic and molecular structure of a trinuclear ruthenium cluster containing one nitrosyl ligand;Journal of Molecular Structure;2024-07

4. Quantum Information Orbitals (QIO): Unveiling Intrinsic Many-Body Complexity by Compressing Single-Body Triviality;The Journal of Physical Chemistry Letters;2024-06-24

5. Chelate Complexes of 3d Transition Metal Ions─A Challenge for Electronic-Structure Methods?;Journal of Chemical Theory and Computation;2024-05-28