ANALYTICAL DIFFERENTIATION OF THE ENERGY CONTRIBUTION DUE TO TRIPLE EXCITATIONS IN 4TH-ORDER MOLLER-PLESSET PERTURBATION-THEORY

被引:50
作者
GAUSS, J
CREMER, D
机构
关键词
D O I
10.1016/0009-2614(88)80145-3
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 ;
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页码:303 / 308
页数:6
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