Local perturbative triples correction (T) with linear cost scaling

被引:295
作者
Schütz, M [1 ]
Werner, HJ [1 ]
机构
[1] Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany
关键词
D O I
10.1016/S0009-2614(00)00066-X
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 method for the perturbative calculation of the correlation energy due to connected triple excitations (T) in the framework of local coupled cluster theory (LCCSD) is presented, for which all computational resources scale linearly with molecular size. The present implementation, which so Ear neglects inter-triples couplings via the off-diagonal elements of the occupied-occupied block of the Fock; matrix, recovers 80-90% of the conventional triples energy. The present LCCSD(T) method should allow to treat systems with more than 1000 basis functions and several hundred correlated electrons. Test calculations for medium sized molecules already show speedups by factors of 500-1000 as compared to the conventional (T) correction. (C) 2000 Elsevier Science B.V. All rights reserved.
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页码:370 / 378
页数:9
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