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Raffenetti Integral Format

Raffenetti [R. C. Raffenetti, Chem. Phys. Lett. 20, 335(1973)] proposed another way to store the two-electron integrals in ab initio calculations. Raffenetti rewrote (93) on page 251 to read [Pg.264]

So only the two-electron integrals with p v, and X a and [pv] [Xa] need to be computed and stored. Dpv,Xa only appears in Gpv, and Gvp, whereas the original two-electron integrals contribute to other matrix elements as well. So it is much easier to form the Fock matrix by using the supermatrix D and modified density matrix P than the regular format of the two-electron integrals and standard density matrix. [Pg.264]

The Raffenetti integral format emphasizes the speed of computing the Fock matrix. [Pg.264]

Integral buffers will be 262144 words long. Raffenetti 2 integral format. [Pg.228]

See other pages where Raffenetti Integral Format is mentioned: [Pg.264]    [Pg.265]    [Pg.264]    [Pg.265]    [Pg.114]    [Pg.114]    [Pg.114]    [Pg.228]    [Pg.123]   


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Integral format

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