Monte Carlo configuration interaction with perturbation corrections for dissociation energies of first row diatomic molecules: C-2, N-2, O-2, CO, and NO

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dc.contributor.author Kelly, Thomas P.
dc.contributor.author Perera, Ajith
dc.contributor.author Bartlett, Rodney J.
dc.contributor.author Greer, James C.
dc.date.accessioned 2017-01-20T14:48:43Z
dc.date.available 2017-01-20T14:48:43Z
dc.date.issued 2014-02-28
dc.identifier.citation Kelly, T. P., Perera, A., Bartlett, R. J. and Greer, J. C. (2014) 'Monte Carlo configuration interaction with perturbation corrections for dissociation energies of first row diatomic molecules: C2, N2, O2, CO, and NO', The Journal of Chemical Physics, 140(8), pp. 084114. doi:10.1063/1.4866609 en
dc.identifier.volume 140 en
dc.identifier.issued 8 en
dc.identifier.startpage 084114-1 en
dc.identifier.endpage 084114-10 en
dc.identifier.issn 0021-9606
dc.identifier.uri http://hdl.handle.net/10468/3490
dc.identifier.doi 10.1063/1.4866609
dc.description.abstract Dissociation energies for the diatomic molecules C2, N2, O2, CO, and NO are estimated using the Monte Carlo configuration interaction (MCCI) and augmented by a second order perturbation theory correction. The calculations are performed using the correlation consistent polarized valence “triple zeta” atomic orbital basis and resulting dissociation energies are compared to coupled cluster calculations including up to triple excitations (CCSDT) and Full Configuration Interaction Quantum Monte Carlo (FCIQMC) estimates. It is found that the MCCI method readily describes the correct behavior for dissociation for the diatomics even when capturing only a relatively small fraction (∼80%) of the correlation energy. At this level only a small number of configurations, typically O(103) from a FCI space of dimension O(1014), are required to describe dissociation. Including the perturbation correction to the MCCI estimates, the difference in dissociation energies with respect to CCSDT ranges between 1.2 and 3.1 kcal/mol, and the difference when comparing to FCIQMC estimates narrows to between 0.5 and 1.9 kcal/mol. Discussions on MCCI's ability to recover static and dynamic correlations and on the form of correlations in the electronic configuration space are presented. en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher AIP Publishing en
dc.rights © 2014, AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in J. Chem. Phys. 140, 084114 (2014); and may be found at http://dx.doi.org/10.1063/1.4866609 en
dc.subject Matrix renormalization-group en
dc.subject Quantum-chemistry en
dc.subject Benchmark en
dc.subject Selection en
dc.subject Atoms en
dc.title Monte Carlo configuration interaction with perturbation corrections for dissociation energies of first row diatomic molecules: C-2, N-2, O-2, CO, and NO en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother James Greer, Tyndall Graduate Studies, University College Cork, Cork, Ireland. +353-21-490-3000 Email: jim.greer@tyndall.ie en
dc.internal.availability Full text available en
dc.date.updated 2017-01-17T21:06:40Z
dc.description.version Published Version en
dc.internal.rssid 271354427
dc.internal.wokid 000332485900016
dc.description.status Peer reviewed en
dc.identifier.journaltitle The Journal of Chemical Physics en
dc.internal.copyrightchecked No !!CORA!! en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress jim.greer@tyndall.ie en
dc.identifier.articleid 084114


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