The generator coordinate method in the unrestricted Hartree-Fock formalism
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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| Data(s) |
30/10/2013
30/10/2013
02/08/2013
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| Resumo |
The 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 CNPq CNPq FAPESP FAPESP CAPES CAPES |
| Identificador |
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, MALDEN, v. 112, n. 4, supl. 1, Part 3, pp. 941-947, FEB 5, 2012 0020-7608 http://www.producao.usp.br/handle/BDPI/36925 10.1002/qua.23013 |
| Idioma(s) |
eng |
| Publicador |
WILEY-BLACKWELL MALDEN |
| Relação |
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY |
| Direitos |
closedAccess Copyright WILEY-BLACKWELL |
| Palavras-Chave | #GENERATOR COORDINATE METHOD #UNRESTRICTED HARTREE-FOCK FORMALISM #WEIGHT FUNCTIONS #GAUSSIAN GENERATOR FUNCTIONS #GAUSSIAN-BASIS SET #SLATER-TYPE BASES #CHARGED DIATOMIC-MOLECULES #HILL-WHEELER EQUATION #LYING EXCITED-STATES #OPTIMIZATION TECHNIQUE #2ND-ROW ATOMS #1ST-ROW ATOMS #HEAVY-ATOMS #VERSION #CHEMISTRY, PHYSICAL #MATHEMATICS, INTERDISCIPLINARY APPLICATIONS #PHYSICS, ATOMIC, MOLECULAR & CHEMICAL |
| Tipo |
article original article publishedVersion |
