Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories
| dc.citation.articleNumber | 244102 | |
| dc.citation.issueNumber | 24 | |
| dc.citation.journalTitle | The Journal of Chemical Physics | |
| dc.citation.volumeNumber | 140 | |
| dc.contributor.author | Garza, Alejandro J. | |
| dc.contributor.author | Jiménez-Hoyos, Carlos A. | |
| dc.contributor.author | Scuseria, Gustavo E. | |
| dc.date.accessioned | 2017-05-12T15:04:31Z | |
| dc.date.available | 2017-05-12T15:04:31Z | |
| dc.date.issued | 2014 | |
| dc.description.abstract | Several schemes to avoid the double counting of correlations in methods that merge multireference wavefunctions with density functional theory (DFT) are studied and here adapted to a combination of spin-projected Hartree-Fock (SUHF) and DFT. The advantages and limitations of the new method, denoted SUHF+fcDFT, are explored through calculations on benchmark sets in which the accounting of correlations is challenging for pure SUHF or DFT. It is shown that SUHF+fcDFT can greatly improve the description of certain molecular properties (e.g., singlet-triplet energy gaps) which are not improved by simple addition of DFT dynamical correlation to SUHF. However, SUHF+fcDFT is also shown to have difficulties dissociating certain types of bonds and describing highly charged ions with static correlation. Possible improvements to the current SUHF+fcDFT scheme are discussed in light of these results. | |
| dc.identifier.citation | Garza, Alejandro J., Jiménez-Hoyos, Carlos A. and Scuseria, Gustavo E.. "Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories." <i>The Journal of Chemical Physics,</i> 140, no. 24 (2014) AIP Publishing LLC: http://dx.doi.org/10.1063/1.4883491. | |
| dc.identifier.doi | http://dx.doi.org/10.1063/1.4883491 | |
| dc.identifier.uri | https://hdl.handle.net/1911/94224 | |
| dc.language.iso | eng | |
| dc.publisher | AIP Publishing LLC | |
| dc.rights | Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. | |
| dc.title | Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories | |
| dc.type | Journal article | |
| dc.type.dcmi | Text | |
| dc.type.publication | publisher version |
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