Systematic sequences of geometric relativistic basis sets. I: s- and p-block elements up to Xe

dc.creatorGomes, ASP
dc.creatorCustodio, R
dc.creatorVisscher, L
dc.date2006
dc.dateMAY
dc.date2014-11-15T11:42:40Z
dc.date2015-11-26T17:19:42Z
dc.date2014-11-15T11:42:40Z
dc.date2015-11-26T17:19:42Z
dc.date.accessioned2018-03-29T00:07:23Z
dc.date.available2018-03-29T00:07:23Z
dc.identifierTheoretical Chemistry Accounts. Springer, v. 115, n. 5, n. 398, n. 409, 2006.
dc.identifier1432-881X
dc.identifierWOS:000237562500009
dc.identifier10.1007/s00214-006-0120-6
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/78966
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/78966
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/78966
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1282965
dc.descriptionIn this work a scheme for constructing systematic sequences of relativistic SCF basis sets at a reasonable computational cost is presented and applied to atoms of the s- and p-block up to Xe. This scheme, which couples simplex optimization and the use of geometric series given by four-term polynomial expressions for the logarithm of the exponents, allows for the construction of basis sets that exhibit very regular patterns of convergence to the numerical reference values of atomic total energies, spinor energies and radial expectation values. This regularity, together with the broad range of basis set sizes presented, enables these sets to be used as building blocks for basis sets applicable in both routine and benchmark relativistic calculations on atomic and molecular systems.
dc.description115
dc.description5
dc.description398
dc.description409
dc.languageen
dc.publisherSpringer
dc.publisherNew York
dc.publisherEUA
dc.relationTheoretical Chemistry Accounts
dc.relationTheor. Chem. Acc.
dc.rightsfechado
dc.rightshttp://www.springer.com/open+access/authors+rights?SGWID=0-176704-12-683201-0
dc.sourceWeb of Science
dc.subjectgeometric basis sets
dc.subjectrelativistic basis sets
dc.subjects-block elements
dc.subjectp-block elements
dc.subjectsystematic sequences
dc.subjectGaussian-basis Sets
dc.subjectFock-roothaan Equation
dc.subjectZeta Basis-sets
dc.subjectMolecular Calculations
dc.subjectOrbital Bases
dc.subjectProlapse
dc.subjectHg
dc.titleSystematic sequences of geometric relativistic basis sets. I: s- and p-block elements up to Xe
dc.typeArtículos de revistas


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