Holomorphic Hartree–Fock Theory: An Inherently Multireference Approach
| dc.contributor.author | Burton, Hugh | en |
| dc.contributor.author | Thom, Alexander | en |
| dc.date.accessioned | 2015-12-22T16:11:55Z | |
| dc.date.available | 2015-12-22T16:11:55Z | |
| dc.date.issued | 2015-11-19 | en |
| dc.identifier.citation | Burton & Thom. Journal of Chemical Theory and Computation (2015) Vol. 12 Issue 1, pp. 167–173. doi: 10.1021/acs.jctc.5b01005 | en |
| dc.identifier.issn | 1549-9618 | |
| dc.identifier.uri | https://www.repository.cam.ac.uk/handle/1810/253092 | |
| dc.description.abstract | [Image] We investigate the existence of holomorphic Hartree–Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree–Fock solutions for H2 and H42+ and report the emergence of holomorphic solutions at points of symmetry breaking. Finally, we find these holomorphic solutions for H4 and use them as a basis for Non-Orthogonal Configuration Interaction at a range of rectangular geometries and show them to produce energies in good agreement with Full Configuration Interaction. | |
| dc.description.sponsorship | A.J.W.T. thanks the Royal Society for a University Research Fellowship (UF110161), and H.G.A.B. thanks the Royal Society of Chemistry for an Undergraduate Research Bursary. | |
| dc.language | English | en |
| dc.language.iso | en | en |
| dc.publisher | American Chemical Society | |
| dc.title | Holomorphic Hartree–Fock Theory: An Inherently Multireference Approach | en |
| dc.type | Article | |
| dc.description.version | This is the author accepted manuscript. The final version is available from the American Chemical Society via http://dx.doi.org/10.1021/acs.jctc.5b01005 | en |
| prism.endingPage | 173 | |
| prism.publicationDate | 2015 | en |
| prism.startingPage | 167 | |
| prism.volume | 12 | en |
| rioxxterms.versionofrecord | 10.1021/acs.jctc.5b01005 | en |
| rioxxterms.licenseref.uri | http://www.rioxx.net/licenses/all-rights-reserved | en |
| rioxxterms.licenseref.startdate | 2015-11-19 | en |
| dc.contributor.orcid | Burton, Hugh [0000-0002-1342-2056] | |
| dc.contributor.orcid | Thom, Alexander [0000-0002-2417-7869] | |
| dc.identifier.eissn | 1549-9626 | |
| rioxxterms.type | Journal Article/Review | en |
| rioxxterms.freetoread.startdate | 2016-11-19 |
Files in this item
This item appears in the following Collection(s)
-
Scholarly Works - Chemistry
-
Symplectic mapped items for data match
This collection contains all articles, datasets and conference objects to be harvested