The question of angular momentum dependence of pseudopotentials or use in molecular electronic structure calculations is investigated. It is found that for the HF molecule it is sufficient to cut off the pseudopotential on the F atom at l = 1 (lmax = lcore + 1).
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces