A polynomial version of the generator coordinate Dirac-Fock method.
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.
Haiduke
Roberto L A
RL
Departamento de Química e Física Molecular, Instituto de Química de São Carlos da Universidade de São Paulo, CP 780, 13560-970, SP, Brazil.
De Macedo
Luiz G M
LG
Barbosa
Rugles C
RC
da Silva
Albérico B F
AB