Low-order scaling local electron correlation methods. I. Linear scaling local MP2

A new implementation of local second-order Moller-Plesset perturbation theo ry (LMP2) is presented for which asymptotically all computational resources (CPU, memory, and disk) scale only linearly with the molecular size. This is achieved by (i) using orbital domains for each electron pair that are in dependent of molecular size; (ii) classifying the pairs according to a dist ance criterion and neglecting very distant pairs; (iii) treating distant pa irs by a multipole approximation, and (iv) using efficient prescreening alg orithms in the integral transformation. The errors caused by the various ap proximations are negligible. LMP2 calculations on molecules including up to 500 correlated electrons and over 1500 basis functions in C-1 symmetry are reported, all carried out on a single low-cost personal computer. (C) 1999 American Institute of Physics. [S0021-9606(99)32037-7].