Analytic energy gradient for the projected Hartree–Fock method
| dc.citation.articleNumber | 204101 | |
| dc.citation.issueNumber | 20 | en_US |
| dc.citation.journalTitle | The Journal of Chemical Physics | en_US |
| dc.citation.volumeNumber | 140 | en_US |
| dc.contributor.author | Schutski, Roman | en_US |
| dc.contributor.author | Jiménez-Hoyos, Carlos A. | en_US |
| dc.contributor.author | Scuseria, Gustavo E. | en_US |
| dc.date.accessioned | 2017-05-24T16:33:36Z | |
| dc.date.available | 2017-05-24T16:33:36Z | |
| dc.date.issued | 2014 | en_US |
| dc.description.abstract | We derive and implement the analytic energy gradient for the symmetry Projected Hartree–Fock (PHF) method avoiding the solution of coupled-perturbed HF-like equations, as in the regular unprojected method. Our formalism therefore has mean-field computational scaling and cost, despite the elaborate multi-reference character of the PHF wave function. As benchmark examples, we here apply our gradient implementation to the ortho-, meta-, and para-benzyne biradicals, and discuss their equilibrium geometries and vibrational frequencies. | en_US |
| dc.identifier.citation | Schutski, Roman, Jiménez-Hoyos, Carlos A. and Scuseria, Gustavo E.. "Analytic energy gradient for the projected Hartree–Fock method." <i>The Journal of Chemical Physics,</i> 140, no. 20 (2014) AIP Publishing: http://dx.doi.org/10.1063/1.4876490. | |
| dc.identifier.doi | http://dx.doi.org/10.1063/1.4876490 | en_US |
| dc.identifier.uri | https://hdl.handle.net/1911/94380 | |
| dc.language.iso | eng | en_US |
| dc.publisher | AIP Publishing | |
| 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 | Analytic energy gradient for the projected Hartree–Fock method | en_US |
| dc.type | Journal article | en_US |
| dc.type.dcmi | Text | en_US |
| dc.type.publication | publisher version | en_US |
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