Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets
- Authors:
-
- Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA
- Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA, Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1592189
- Grant/Contract Number:
- SC0018910
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 3; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Pokhilko, Pavel, Izmodenov, Daniil, and Krylov, Anna I. Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets. United States: N. p., 2020.
Web. doi:10.1063/1.5138643.
Pokhilko, Pavel, Izmodenov, Daniil, & Krylov, Anna I. Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets. United States. doi:10.1063/1.5138643.
Pokhilko, Pavel, Izmodenov, Daniil, and Krylov, Anna I. Tue .
"Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets". United States. doi:10.1063/1.5138643.
@article{osti_1592189,
title = {Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets},
author = {Pokhilko, Pavel and Izmodenov, Daniil and Krylov, Anna I.},
abstractNote = {},
doi = {10.1063/1.5138643},
journal = {Journal of Chemical Physics},
number = 3,
volume = 152,
place = {United States},
year = {2020},
month = {1}
}
Free Publicly Available Full Text
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DOI: 10.1063/1.5138643
DOI: 10.1063/1.5138643
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Cited by: 2 works
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Low-order scaling local correlation methods II: Splitting the Coulomb operator in linear scaling local second-order Møller–Plesset perturbation theory
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Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
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Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples
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Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism
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Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation
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Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method
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