Abstract
The valence interactions in two effective core potential (ECP) methods, the frozen orbital ECP and the method of Sakai and Huzinaga, are shown to yield atomic valence orbital Coulomb and exchange interaction integrals closely approximating all-electron calculations. The ECP approximation is studied in some detail with special application to the ScO molecule. The too short bond distance in ScO when the 3s. 3p orbitals are included in the core is shown to stem from a long-range attraction of the ECP.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have