Orbitals from a self-interaction free Kohn-Sham potential as a single electron basis for ab initio methods
Hupp T, Engels B, Della Sala F, Görling A (2002)
Publication Type: Journal article, Original article
Publication year: 2002
Journal
Original Authors: Hupp T., Engels B., Sala F.D., Görling A.
Publisher: Elsevier
Book Volume: 360
Pages Range: 175-181
DOI: 10.1016/S0009-2614(02)00786-8
Abstract
In the present work we study how well orbitals obtained from either an effective exact exchange Kohn-Sham approach or from a BLYP computation are suited as basis functions for ab initio approaches. These orbitals are compared with CASSCF and canonical Hartree-Fock orbitals. The usefulness of the various orbitals is discussed by means of the effort needed to push the error of a MR-CI computation below a given threshold. We consider as a test case the excited states of ethene and find that orbitals from the effective exact exchange Kohn-Sham approach perform very well. © 2002 Elsevier Science B.V. All rights reserved.
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APA:
Hupp, T., Engels, B., Della Sala, F., & Görling, A. (2002). Orbitals from a self-interaction free Kohn-Sham potential as a single electron basis for ab initio methods. Chemical Physics Letters, 360, 175-181. https://doi.org/10.1016/S0009-2614(02)00786-8
MLA:
Hupp, T., et al. "Orbitals from a self-interaction free Kohn-Sham potential as a single electron basis for ab initio methods." Chemical Physics Letters 360 (2002): 175-181.
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