A procedure for generating basis sets for diatomic molecule electronic structure calculations is described. In essence, this procedure maps the results of nearly exact numerical Hartree–Fock calculations into basis set form. Two applications of the procedure are proposed: (a) generation of very high accuracy basis sets, and (b) investigation of basis sets for unusual systems. The latter application is illustrated by some results for diatomic anions.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry