The utility of nonempirical pseudopotentials in floating spherical Gaussian orbital (FSGO) calculations is examined. Calculations on the methane molecule with various popular pseudopotentials reveal that the best pseudopotentials may not be the most compatible with FSGO's, but that in all cases, proper treatment of the angular momentum dependence is important.
|Number of pages||3|
|Journal||Journal of Chemical Physics|
|Publication status||Published - 1976|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics