The generator coordinate method in the unrestricted Hartree-Fock formalism

dc.creatorAngelotti, W. F. D.
dc.creatorHaiduke, Roberto Luiz Andrade
dc.creatorTrsic, Milan
dc.date.accessioned2013-10-30T16:14:35Z
dc.date.accessioned2018-07-04T16:07:37Z
dc.date.available2013-10-30T16:14:35Z
dc.date.available2018-07-04T16:07:37Z
dc.date.created2013-10-30T16:14:35Z
dc.date.issued2013-08-02
dc.identifierINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, MALDEN, v. 112, n. 4, supl. 1, Part 3, pp. 941-947, FEB 5, 2012
dc.identifier0020-7608
dc.identifierhttp://www.producao.usp.br/handle/BDPI/36925
dc.identifier10.1002/qua.23013
dc.identifierhttp://dx.doi.org/10.1002/qua.23013
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1631769
dc.description.abstractThe generator coordinate method was implemented in the unrestricted Hartree-Fock formalism. Weight functions were built from Gaussian generator functions for 1s, 2s, and 2p orbitals of carbon and oxygen atoms. These weight functions show a similar behavior to those found in the generator coordinate restricted Hartree-Fock method, i.e., they are smooth, continuous, and tend to zero in the limits of integration. Moreover, the weight functions obtained are different for spin-up and spin-down electrons what is a result from spin polarization. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
dc.languageeng
dc.publisherWILEY-BLACKWELL
dc.publisherMALDEN
dc.relationINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
dc.rightsCopyright WILEY-BLACKWELL
dc.rightsclosedAccess
dc.subjectGENERATOR COORDINATE METHOD
dc.subjectUNRESTRICTED HARTREE-FOCK FORMALISM
dc.subjectWEIGHT FUNCTIONS
dc.subjectGAUSSIAN GENERATOR FUNCTIONS
dc.titleThe generator coordinate method in the unrestricted Hartree-Fock formalism
dc.typeArtículos de revistas


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