Basis set modeling for molecular calculations using effective core potential

dc.creatorGiordan, M
dc.creatorCustodio, R
dc.date1997
dc.date11263
dc.date2014-12-16T11:35:38Z
dc.date2015-11-26T18:05:37Z
dc.date2014-12-16T11:35:38Z
dc.date2015-11-26T18:05:37Z
dc.date.accessioned2018-03-29T00:47:55Z
dc.date.available2018-03-29T00:47:55Z
dc.identifierJournal Of Computational Chemistry. John Wiley & Sons Inc, v. 18, n. 15, n. 1918, n. 1929, 1997.
dc.identifier0192-8651
dc.identifierWOS:A1997YD62200007
dc.identifier10.1002/(SICI)1096-987X(19971130)18:15<1918
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/55333
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/55333
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/55333
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1293181
dc.descriptionA new approach for developing of basis sets to be used along with effective core potential is systematically studied. The behavior of the LCAO coefficients versus the ln(alpha) of the respective primitives can provide simple guidelines to establish the range over which the basis set should be developed or modified, especially when using effective core potential. Double-zeta basis sets were modeled for SBK pseudopotential from all-electron basis sets for a series of compounds containing elements of the second period of the periodic table. Application of the modeled basis sets at the Hartree-Fock and MP2 levels of theory shows that the new method provides molecular properties as accurate as those calculated by all-electron calculations. (C) 1997 John Wiley & Sons,Inc.
dc.description18
dc.description15
dc.description1918
dc.description1929
dc.languageen
dc.publisherJohn Wiley & Sons Inc
dc.publisherNew York
dc.relationJournal Of Computational Chemistry
dc.relationJ. Comput. Chem.
dc.rightsfechado
dc.rightshttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dc.sourceWeb of Science
dc.subjecteffective core potential
dc.subjectbasis functions
dc.subjectgenerator coordinate method
dc.subjectmolecular properties
dc.subjectMP2
dc.subjectCompact Effective Potentials
dc.subjectExponent Basis-sets
dc.subjectPseudopotential Approximation
dc.subjectSpectroscopic Constants
dc.subjectOptimization Technique
dc.subjectMicrowave-spectrum
dc.subjectAtoms
dc.subjectEfficient
dc.subjectElements
dc.subjectAccuracy
dc.titleBasis set modeling for molecular calculations using effective core potential
dc.typeArtículos de revistas


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