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dc.contributor.authorAbrams, Micah L.en_US
dc.contributor.authorSherrill, C. Daviden_US
dc.date.accessioned2013-04-24T20:21:08Z
dc.date.available2013-04-24T20:21:08Z
dc.date.issued2003-01
dc.identifier.citationAbrams, M. L. and Sherrill, C. David, "A comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarks," Journal of Chemical Physics, 118, 4, 1604-1609 (January 22 2003)en_US
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1853/46826
dc.description© 2003 American Institute of Physics. The electronic version of this article is the complete one and can be found at: http://dx.doi.org/10.1063/1.1532313en_US
dc.descriptionDOI: 10.1063/1.1532313en_US
dc.description.abstractWe compare several standard polarized double-zeta basis sets for use in full configuration interaction benchmark computations. The 6-31G**, DZP, cc-pVDZ, and Widmark–Malmqvist– Roos atomic natural orbital ~ANO! basis sets are assessed on the basis of their ability to provide accurate full configuration interaction spectroscopic constants for several small molecules. Even though highly correlated methods work best with larger basis sets, predicted spectroscopic constants are in good agreement with experiment; bond lengths and harmonic vibrational frequencies have average absolute errors no larger than 0.017 Å and 1.6%, respectively, for all but the ANO basis. For the molecules considered, 6-31G** gives the smallest average errors, while theANO basis set gives the largest. The use of variationally optimized basis sets and natural orbitals are also explored for improved benchmarking. Although optimized basis sets do not always improve predictions of molecular properties, taking a DZP-sized subset of the natural orbitals from a singles and doubles configuration interaction computation in a larger basis significantly improves results.en_US
dc.publisherGeorgia Institute of Technologyen_US
dc.subjectConfiguration interactionsen_US
dc.subjectOrbital calculationsen_US
dc.subjectVibrational statesen_US
dc.subjectBond lengthen_US
dc.titleA comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarksen_US
dc.typeArticleen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Organic Photonics and Electronicsen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Computational Molecular Science and Technologyen_US
dc.contributor.corporatenameGeorgia Institute of Technology. School of Chemistry and Biochemistryen_US
dc.publisher.originalAmerican Institute of Physicsen_US
dc.identifier.doi10.1063/1.1532313


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