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

被引:640
作者
Schütz, M [1 ]
Hetzer, G [1 ]
Werner, HJ [1 ]
机构
[1] Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany
关键词
D O I
10.1063/1.479957
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A new implementation of local second-order Moller-Plesset perturbation theory (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 independent of molecular size; (ii) classifying the pairs according to a distance criterion and neglecting very distant pairs; (iii) treating distant pairs by a multipole approximation, and (iv) using efficient prescreening algorithms in the integral transformation. The errors caused by the various approximations 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].
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页码:5691 / 5705
页数:15
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