Separable Pseudopotentials:Effective Core Potential and the Embedding Potential

摘要

In the present paper the separable potentials are considered.The main attention is paid to the embedding separable potential.The method of generating the exact (in the Hartree-Fock approximation) embedding potential is proposed for covalently bonded systems,the most difficult case for embedding.Approximations to the exact embedding potential are introduced that enable one to incorporate the obtained embedding potential into existing molecule calculations packets.The test calculations on (CH_3)_2O molecule are performed and discussed.