Two-electron integral evaluation

For all calculations, the choice of AO basis set must be made carefully, keeping in mind the scaling of the two-electron integral evaluation step and the scaling of the two-electron integral transfonuation step. Of course, basis fiinctions that describe the essence of the states to be studied are essential (e.g. Rydberg or anion states require diffuse functions and strained rings require polarization fiinctions). 

For all calculations, the choice of atomic orbital basis set must be made carefully, keeping in mind the N4 scaling of the one- and two-electron integral evaluation step and the... 

R. Lindh, U. Ryu, and B. Liu, /. Chem. Phys., 95, 5889 (1991). The Reduced Multiplication Scheme of the Rys Quadrature and New Recurrence Relations for Auxiliary Function Based Two-Electron Integral Evaluation. 

Martin Head-Gordon (Carnegie-Mellon University) and John A. Pople A New Method for Two-Electron Integral Evaluation. ... 

Yasuda, K. Two-electron integral evaluation on the graphics processor unit. J. Comput. Chem. 2007, 29(3), 334-42. 

Ufimtsev, I.S., Martinez, T.J. Quantum chemistry on graphical processing units. 1. Strategies for two-electron integral evaluation. J. Chem. Theory Comput. 2008, 4(2), 222-31. 

---