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  SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital

Guo, Y., Pavošević, F., Sivalingam, K., Becker, U., Valeev, E. F., & Neese, F. (2023). SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital. The Journal of Chemical Physics, 158(12): 124120. doi:10.1063/5.0144260.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000D-1EA4-9 Version Permalink: https://hdl.handle.net/21.11116/0000-000D-9311-9
Genre: Journal Article

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si-dlpno-nevpt2-f12-230228(4).docx (Supplementary material), 889KB
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 Creators:
Guo, Yang1, Author
Pavošević, Fabijan2, Author
Sivalingam, Kantharuban3, Author           
Becker, Ute3, Author           
Valeev, Edward F.4, Author
Neese, Frank5, Author           
Affiliations:
1Qingdao Institute for Theoretical and Computational Sciences, Institute of Frontier and Interdisciplinary Science, Shandong University, Qingdao, Shandong 266237, China, ou_persistent22              
2Center for Computational Quantum Physics, Flatiron Institute, 162, 5th Ave., New York, New York 10010, USA, ou_persistent22              
3Research Group Wennmohs, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541706              
4Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA, ou_persistent22              
5Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              

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 Abstract: In this work, a linear scaling explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12) is presented. By using the idea of a domain-based local pair natural orbital (DLPNO), computational scaling of the conventional NEVPT2-F12 is reduced to near-linear scaling. For low-lying excited states of organic molecules, the excitation energies predicted by DLPNO-NEVPT2-F12 are as accurate as the exact NEVPT2-F12 results. Some cluster models of rhodopsin are studied using the new algorithm. Our new method is able to study systems with more than 3300 basis functions and an active space containing 12 π-electrons and 12 π-orbitals. However, even larger calculations or active spaces would still be feasible.

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Language(s): eng - English
 Dates: 2023-01-282023-03-132023-03-28
 Publication Status: Issued
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/5.0144260
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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 158 (12) Sequence Number: 124120 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226