Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data-Reference-Cited by-同舟云学术

Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data

Published:2017-10-28 Issue:16 Volume:147 Page:164120
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Stoneburner Samuel J.¹^ORCID,Shen Jun²,Ajala Adeayo O.²,Piecuch Piotr²³^ORCID,Truhlar Donald G.¹^ORCID,Gagliardi Laura¹^ORCID

Affiliation:

1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431, USA

2. Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA

3. Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824, USA

Funder

National Science Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.4998256

Reference80 articles.

1. The Validity of the "Diradical" Hypothesis: Direct Femtoscond Studies of the Transition-State Structures

2. C.C. Ko and V. W.W. Yam, in Photochromic Materials: Preparation, Properties and Applications, edited by H. Tian and J. Zhang (Wiley, Hoboken, NJ, 2016), p. 47.

3. Quantum chemical approaches for controlling and evaluating intramolecular magnetic interactions in organic diradicals

4. A novel nitroxide is an effective brain redox imaging contrast agent and in vivo radioprotector

5. Interplay between magnetism and conductivity derived from spin-polarized donor radicals

Cited by 20 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. Variational Pair-Density Functional Theory: Dealing with Strong Correlation at the Protein Scale;Journal of Chemical Theory and Computation;2024-01-13

2. Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think;The Journal of Physical Chemistry A;2023-10-27

3. Benchmarking the semi-stochastic CC(P;Q) approach for singlet–triplet gaps in biradicals;The Journal of Chemical Physics;2022-10-07

4. Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet–Triplet Gaps of Biradicals;The Journal of Physical Chemistry Letters;2022-05-17

5. Diffusion quantum Monte Carlo method on diradicals using single- and multi-determinant-Jastrow trial wavefunctions and different orbitals;The Journal of Chemical Physics;2022-03-28