Grid points of Gauss-Legendre quadrature as exponent parameters of basis functions of atomic hartree-fock wavefunctions
1981; Elsevier BV; Volume: 77; Issue: 2 Linguagem: Inglês
10.1016/0009-2614(81)80170-4
ISSN1873-4448
Autores Tópico(s)Advanced Chemical Physics Studies
ResumoUse of the grid points of the Gauss-Legendre numerical quadrature is examined as the exponent parameters of the basis functions of atomic Hartree-Fock wavefunctions. Calculations on He, Be, and Ne have been performed and reasonably accurate wavefunctions are obtained using 20 grid points or basis functions per symmetry species without any optimization of non-linear parameters.
Referência(s)