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Obara-Saika method integral evaluation

The different scaling behaviour of the classical and nonclassical two-electron integrals has important ramifications. Thus, whereas the nonclassical integrals must be evaluated by the standard techniques such the McMurchie-Davidson, Obara-Saika and Rys schemes, the classical integrals may be evaluated, to an accuracy of 10 , more simply by the multipole method developed in Section 9.13. Moreover, to calculate the total Coulomb contribution to the Fock operator or to the energy in large systems, there is no need to evaluate the individual integrals explicitly. Rather, as discussed in Section 9.14, their contribution may be calculated much more efficiently by the fast multipole method, at a cost that scales only linearly with the size of the system. [Pg.403]


See other pages where Obara-Saika method integral evaluation is mentioned: [Pg.193]    [Pg.230]    [Pg.242]    [Pg.11]    [Pg.383]    [Pg.405]    [Pg.409]   
See also in sourсe #XX -- [ Pg.344 , Pg.381 ]




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