Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure
dc.contributor.author | Windus, Theresa | |
dc.contributor.author | Kong, Liguo | |
dc.contributor.author | Valeev, Edward | |
dc.contributor.author | Gordon, Mark | |
dc.contributor.author | Windus, Theresa | |
dc.contributor.department | Chemistry | |
dc.date | 2018-02-17T08:48:32.000 | |
dc.date.accessioned | 2020-06-30T01:21:25Z | |
dc.date.available | 2020-06-30T01:21:25Z | |
dc.date.copyright | Wed Jan 01 00:00:00 UTC 2014 | |
dc.date.issued | 2014-01-01 | |
dc.description.abstract | <p>The performance of the [2]S and [2]R12 universal perturbative corrections that account for one- and many-body basis set errors of single- and multiconfiguration electronic structure methods is assessed. A new formulation of the [2]R12 methods is used in which only strongly occupied orbitals are correlated, making the approach more amenable for larger computations. Three model problems are considered using the aug-cc-pVXZ (X = D,T,Q) basis sets: the electron affinity of fluorine atom, a conformational analysis of two Si2H4structures, and a description of the potential energy surfaces of the X 1Σg+, a 3Πu, b 3Σg-, and A1Πu states of C2. In general, the [2]R12 and [2]S corrections enhance energy convergence for conventional multireference configuration interaction (MRCI) and multireference perturbation theory (MRMP2) calculations compared to their complete basis set limits. For the electron affinity of the F atom, [2]R12 electron affinities are within 0.001 eV of the experimental value. The [2]R12 conformer relative energy error for Si2H4 is less than 0.1 kcal/mol compared to the complete basis set limit. The C2 potential energy surfaces show nonparallelity errors that are within 0.7 kcal/mol compared to the complete basis set limit. The perturbative nature of the [2]R12 and [2]S methods facilitates the development of a straightforward text-based data exchange standard that connects an electronic structure code that can produce a two-particle density matrix with a code that computes the corrections. This data exchange standard was used to implement the interface between the GAMESS MRCI and MRMP2 codes and the MPQC [2]R12 and [2]S capabilities.</p> | |
dc.description.comments | <p>Reprinted (adapted) with permission from <em>Journal of Chemical Theory and Computation</em> 10 (2014): 90, doi:<a href="http://dx.doi.org/10.1021/ct4006773" target="_blank">10.1021/ct4006773</a>. Copyright 2014 American Chemical Society.</p> | |
dc.format.mimetype | application/pdf | |
dc.identifier | archive/lib.dr.iastate.edu/chem_pubs/600/ | |
dc.identifier.articleid | 1597 | |
dc.identifier.contextkey | 7947714 | |
dc.identifier.s3bucket | isulib-bepress-aws-west | |
dc.identifier.submissionpath | chem_pubs/600 | |
dc.identifier.uri | https://dr.lib.iastate.edu/handle/20.500.12876/15075 | |
dc.language.iso | en | |
dc.source.bitstream | archive/lib.dr.iastate.edu/chem_pubs/600/0-L_2014_Gordon_AssessmentPerturbative.pdf|||Sat Jan 15 01:14:29 UTC 2022 | |
dc.source.bitstream | archive/lib.dr.iastate.edu/chem_pubs/600/2014_Gordon_AssessmentPerturbative.pdf|||Sat Jan 15 01:14:30 UTC 2022 | |
dc.source.uri | 10.1021/ct4006773 | |
dc.subject.disciplines | Chemistry | |
dc.title | Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure | |
dc.type | article | |
dc.type.genre | article | |
dspace.entity.type | Publication | |
relation.isAuthorOfPublication | 97c1485c-99ca-4fbe-969a-e970c6251814 | |
relation.isAuthorOfPublication | 1a5927c0-5a5f-440e-86e0-9da8dc6afda0 | |
relation.isOrgUnitOfPublication | 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11 |
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