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Two-electron integral screening

The Schwarz estimates introduced by Haser and Ahlrichs are now used in almost every quantum chemical code for two-electron integral screening. However, they are not optimal in a certain sense They do not describe the 1/R decay behavior between the charge distributions of the two-electron integrals, as we will explain shortly. [Pg.11]

In the field of quantum chemistry, many algorithms have been developed to improve the efficiency of the two-electron integral calculations over the years. One of the most frequently used algorithms is the screening based on the Schwartz (K.H.A. Schwartz) inequality (1888). That is, based on the inequality,... [Pg.54]

Within this scheme, the number of two-electron integrals needed for the Fock matrix updates AP II in each iteration may be screened by replacing Pxa with APxo in Eq. [14] for the Coulomb part... [Pg.10]

See other pages where Two-electron integral screening is mentioned: [Pg.8]    [Pg.9]    [Pg.11]    [Pg.13]    [Pg.8]    [Pg.9]    [Pg.11]    [Pg.13]    [Pg.111]    [Pg.34]    [Pg.136]    [Pg.257]    [Pg.16]    [Pg.712]    [Pg.204]    [Pg.42]    [Pg.133]    [Pg.142]    [Pg.169]    [Pg.170]    [Pg.171]    [Pg.172]    [Pg.183]    [Pg.342]    [Pg.165]    [Pg.529]    [Pg.552]    [Pg.167]    [Pg.23]    [Pg.207]    [Pg.437]    [Pg.358]    [Pg.10]    [Pg.11]    [Pg.13]    [Pg.15]    [Pg.15]    [Pg.40]    [Pg.42]    [Pg.464]    [Pg.80]    [Pg.215]    [Pg.258]    [Pg.391]    [Pg.382]    [Pg.222]   
See also in sourсe #XX -- [ Pg.118 , Pg.133 , Pg.142 , Pg.171 ]



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