A polynomial version of the generator coordinate Dirac-Fock method |
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| Authors: | Haiduke Roberto L A De Macedo Luiz G M Barbosa Rugles C da Silva Albérico B F |
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| Institution: | Departamento de Química e Física Molecular, Instituto de Química de S?o Carlos da Universidade de S?o Paulo, CP 780, 13560-970, SP, Brazil. |
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| Abstract: | A polynomial version of the Generator Coordinate Dirac-Fock (p-GCDF) method is introduced and applied to develop Adapted Gaussian Basis Sets (AGBS) for helium- and beryllium-like atomic species (He, Ne +8, Ar +16, Sn +48, Be, Ne +6, Ar +14, and Sn +46) and for Kr and Xe atoms. The Dirac-Fock-Coulomb and Dirac-Fock-Breit energies obtained with these basis sets are in excellent agreement with numerical finite-difference calculations. Moreover, the sizes of the AGBS generated here with the p-GCDF method are significantly smaller than the size of previous relativistic Gaussian basis sets. |
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| Keywords: | basis sets Gaussian‐type orbitals generator coordinate relativistic |
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