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Separable pseudopotentials: Effective core potential and the embedding potential
Author(s) -
Abarenkov I. V.,
Antonova I. M.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20167
Subject(s) - embedding , separable space , molecule , quantum mechanics , core (optical fiber) , computational chemistry , physics , chemistry , statistical physics , mathematics , computer science , mathematical analysis , artificial intelligence , optics
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 ) 2 O molecule are performed and discussed. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004