A COMPARISON OF THE EFFICIENCY AND ACCURACY OF THE QUADRATIC CONFIGURATION-INTERACTION (QCISD), COUPLED CLUSTER (CCSD), AND BRUECKNER COUPLED CLUSTER (BCCD) METHODS
A COMPARISON OF THE EFFICIENCY AND ACCURACY OF THE QUADRATIC CONFIGURATION-INTERACTION (QCISD), COUPLED CLUSTER (CCSD), AND BRUECKNER COUPLED CLUSTER (BCCD) METHODS
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DOI：
10.1016/0009-2614(92)86093-w
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发表时间：
1992-02-28
影响因子：
2.8
通讯作者：
WERNER, HJ
中科院分区：
文献类型：
--
作者：
HAMPEL, C;PETERSON, KA;WERNER, HJ
本文提出了适用于闭壳层参考函数单激发和双激发的耦合团簇方法（CCSD）和相应的二次组态相互作用方法（QCISD），其计算量可直接由AO基上的双电子积分计算得到。本文还介绍了一种加速Brueckner耦合团簇（BCCD）计算收敛的简单而有效的方法。使用这个程序BCCD计算不需要比CCSD计算更多的努力。为了比较所有三种方法的准确性势能函数和光谱常数已计算N2，CO，F2，HF使用大的基组。
The coupled-cluster method restricted to single and double excitations from a closed-shell reference function (CCSD) and the corresponding quadratic configuration interaction method (QCISD) are formulated in terms of quantities which can be computed directly from the two-electron integrals in AO basis. A simple yet effective method to accelerate convergence in Brueckner coupled-cluster (BCCD) calculations is also described. Using this procedure BCCD calculations require no more effort than CCSD calculations. In order to compare the accuracy of all three methods potential energy functions and spectroscopic constants have been calculated for N2, CO, F2, and HF using large basis sets.