Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method
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| Format: | Artículo científico |
| Language: | en |
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Academia Brasileira de Ciências
2001
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| _version_ | 1876452089637371904 |
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| author | Eustáquio V. R. De Castro |
| author_facet | Eustáquio V. R. De Castro |
| contents | Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method Eustáquio V. R. De Castro Francisco E. Jorge Multidisciplinaria (Ciencias Naturales y Exactas) Fock method Gaussian basis sets atomic total energy values generator coordinate Hartree The generator coordinate Hartree-Fock method is used to generate adapted Gaussian basis sets for the atomsfrom Li (Z=3) through Xe (Z=54). In this method the Griffin-Hill-Wheeler-Hartree-Fock equations areintegrated through the integral discretization technique. The wave functions generated in this work arecompared with the widely used Roothaan-Hartree-Fock wave functions of Clementi and Roetti (1974), andwith other basis sets reported in the literature. For all atoms studied, the errors in our total energy valuesrelatively to the numerical Hartree-Fock limits are always less than 7.426 mhartree. 2001 artículo científico 0001-3765 https://www.redalyc.org/articulo.oa?id=32773404 en http://www.redalyc.org/revista.oa?id=327 Anais da Academia Brasileira de Ciências application/pdf Academia Brasileira de Ciências Anais da Academia Brasileira de Ciências (Brasil) Num.4 Vol.73 |
| format | Artículo científico |
| id | redalyc_32773404 |
| institution | Redalyc |
| language | en |
| publishDate | 2001 |
| publisher | Academia Brasileira de Ciências |
| spellingShingle | Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method Eustáquio V. R. De Castro Multidisciplinaria (Ciencias Naturales y Exactas) Fock method Gaussian basis sets atomic total energy values generator coordinate Hartree Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method Eustáquio V. R. De Castro Francisco E. Jorge Multidisciplinaria (Ciencias Naturales y Exactas) Fock method Gaussian basis sets atomic total energy values generator coordinate Hartree The generator coordinate Hartree-Fock method is used to generate adapted Gaussian basis sets for the atomsfrom Li (Z=3) through Xe (Z=54). In this method the Griffin-Hill-Wheeler-Hartree-Fock equations areintegrated through the integral discretization technique. The wave functions generated in this work arecompared with the widely used Roothaan-Hartree-Fock wave functions of Clementi and Roetti (1974), andwith other basis sets reported in the literature. For all atoms studied, the errors in our total energy valuesrelatively to the numerical Hartree-Fock limits are always less than 7.426 mhartree. 2001 artículo científico 0001-3765 https://www.redalyc.org/articulo.oa?id=32773404 en http://www.redalyc.org/revista.oa?id=327 Anais da Academia Brasileira de Ciências application/pdf Academia Brasileira de Ciências Anais da Academia Brasileira de Ciências (Brasil) Num.4 Vol.73 |
| title | Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) Fock method Gaussian basis sets atomic total energy values generator coordinate Hartree |
| url | https://www.redalyc.org/articulo.oa?id=32773404 |