A. D. Becke and R. M. Dickson. Numerical solution of Poisson's equation in polyatomic molecules. J. Chem. Phys., 89:2993--2997, 1988.  Home/Search   Document Not in Database   Summary   Related Articles

.... for computing particle distribution interaction integrals, since special attention is paid to singularities at the nuclei, however such technique does not seem to address more general 5 (6 dimensional) integrals (1) and (2) A second numerical technique is advocated by Becke [15] see also [16], 17] and [18] In [16] integral (3) is split into an external part, corresponding to integration in dp 2 , and an internal part, corresponding to integration in dp 1 for a fixed p 2 . The internal integral is the potential of the charge distribution OE OE at the fixed point p 2 . Such a ....

.... interaction integrals, since special attention is paid to singularities at the nuclei, however such technique does not seem to address more general 5 (6 dimensional) integrals (1) and (2) A second numerical technique is advocated by Becke [15] see also [16] 17] and [18] In [16] integral (3) is split into an external part, corresponding to integration in dp 2 , and an internal part, corresponding to integration in dp 1 for a fixed p 2 . The internal integral is the potential of the charge distribution OE OE at the fixed point p 2 . Such a potential is calculated by ....

A. D. Becke and R. M. Dickson. Numerical solution of Poisson's equation in polyatomic molecules. J. Chem. Phys., 89:2993--2997, 1988.

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