Second-order Møller-Plesset perturbation theory without basis set superposition error. II. Open-shell systems

Journal of Chemical Physics

Volumn 120, Issue 13, 2004, Pages 5882-5889

  Salvador, P ^a,b   Mayer, I ^a  

^a CHEMICAL RESEARCH CENTER   (Hungary)

^b UNIVERSITY OF GIRONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; EIGENVALUES AND EIGENFUNCTIONS; ERROR ANALYSIS; HAMILTONIANS; MATHEMATICAL MODELS; MONOMERS; PERTURBATION TECHNIQUES;

OPEN-SHELL SYSTEMS; VAN DER WAALS COMPLEXES;

MOLECULAR DYNAMICS;

EID: 1942503180     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1650306     Document Type: Article

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16. Integrals of intermonomer type are those for which the two Orbitals in the "ket" belong to different subunits. For a general two-electron integral with four different indices one integral value actually computed represents eight different integrals. It may well happen that some of them are of intramonomer and other of intermonomer type.
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