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Partitioning technique procedure revisited: Application to many‐electron systems using the Møller–Plesset Hamiltonian
Author(s) -
Maniero A. M.,
Rocha Neto J. F.,
Malbouisson L. A. C.,
Vianna J. D. M.
Publication year - 2002
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.10346
Subject(s) - hamiltonian (control theory) , quantum , electron , chemistry , electronic structure , statistical physics , physics , computational chemistry , quantum mechanics , mathematics , mathematical optimization
A method to solve the electronic Schrödinger equation based on the modified partitioning procedure (MPP) and here denominated extended MPP (EMPP) is presented. We apply this procedure to molecular systems using the Møller–Plesset Hamiltonian. As we will show, it is possible with our approach to develop an optimization procedure to the electronic energy of many‐electron systems. An advantage of the EMPP approach is that, in general, its results, with a minor number of configuration state functions, are better than various configuration interaction calculations with a larger number of configurations. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002