Plots of the pseudopotentials, valence orbitals and their differences for FSGO, large-basis Hartree-Fock-Roothaan and pseudopotential calculations on Li2 are presented. In agreement with earlier arguments, it is concluded that the success of the FSGO procedure depends upon a balanced description of core and valence orbitals. If the description of the core is improved compared to the simple FSGO single-Gaussian characterization, the use of simple FSGO for the valence density is not well attuned to the (more structured) core, and poor results are obtained. Conversely, a proper FSGO pseudopotential yields highly satisfactory FSGO valence orbitals, but is not successful if applied in a large-basis ab initio calculation.
|Number of pages||11|
|Journal||Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics|
|Publication status||Published - 1978|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry