iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces
Article Properties
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LanguageEnglish
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DOI (url)
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Publication Date2021/07/27
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Indian UGC (journal)
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Refrences92
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Citations17
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Yibo Lei Key Laboratory of Synthetic and Natural Functional Molecule of the Ministry of Education, College of Chemistry & Materials Science, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi’an 710127, Shaanxi, P. R. China
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Bingbing Suo Institute of Modern Physics, Northwest University, and Shaanxi Key Laboratory for Theoretical Physics Frontiers, Xi’an 710127, Shaanxi, P. R. China ORCID
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Wenjian Liu Qingdao Institute for Theoretical and Computational Sciences, Institute of Frontier and Interdisciplinary Science, Shandong University, Qingdao 266237, Shandong, P. R. China ORCID
Cite
Lei, Yibo, et al. “ICAS: Imposed Automatic Selection and Localization of Complete Active Spaces”. Journal of Chemical Theory and Computation, vol. 17, no. 8, 2021, pp. 4846-59, https://doi.org/10.1021/acs.jctc.1c00456.
Lei, Y., Suo, B., & Liu, W. (2021). iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces. Journal of Chemical Theory and Computation, 17(8), 4846-4859. https://doi.org/10.1021/acs.jctc.1c00456
Lei Y, Suo B, Liu W. iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces. Journal of Chemical Theory and Computation. 2021;17(8):4846-59.
Journal Categories
Science
Chemistry
Science
Chemistry
Physical and theoretical chemistry
Science
Physics
Atomic physics
Constitution and properties of matter
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Refrences
| Title | Journal | Journal Categories | Citations | Publication Date |
|---|---|---|---|---|
| Title | 1987 | |||
| Orbital Optimization in Selected Configuration Interaction Methods | Journal of Chemical Theory and Computation |
| 24 | 2021 |
| iCISCF: An Iterative Configuration Interaction-Based Multiconfigurational Self-Consistent Field Theory for Large Active Spaces | Journal of Chemical Theory and Computation |
| 16 | 2021 |
| Encyclopedia of Computational Chemistry | 2004 | |||
iVI‐TD‐DFT: An iterative vector interaction method for exterior/interior roots of TD‐DFT | Journal of Computational Chemistry |
| 18 | 2018 |
Citations
| Title | Journal | Journal Categories | Citations | Publication Date |
|---|---|---|---|---|
| Spin-Adapted Externally Contracted Multireference Configuration Interaction Method Based on Selected Reference Configurations | The Journal of Physical Chemistry A |
| 2024 | |
| Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations | ACS Central Science |
| 2024 | |
Intramolecular excimers of open forms of 2H-benzopyran, 2H- and 3H-naphthopyrans in solution: TD-DFT/DFT analysis | Physical Chemistry Chemical Physics |
| 2024 | |
GUGA-based MRCI approach with core-valence separation approximation (CVS) for the calculation of the core-excited states of molecules | The Journal of Chemical Physics |
| 2024 | |
| Automated Active Space Selection with Dipole Moments | Journal of Chemical Theory and Computation |
| 5 | 2023 |
Citations Analysis
The category
Science: Chemistry 15
is the most commonly referenced area in studies that cite this article. The first research to cite this article was titled iCISCF: An Iterative Configuration Interaction-Based Multiconfigurational Self-Consistent Field Theory for Large Active Spaces and was published in 2021. The most recent citation comes from a 2024 study titled Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations. This article reached its peak citation in 2022, with 6 citations. It has been cited in 14 different journals, 7% of which are open access. Among related journals, the Journal of Chemical Theory and Computation cited this research the most, with 3 citations. The chart below illustrates the annual citation trends for this article.