耦合簇理论
- 网络Coupled Cluster;coupled cluster theory
耦合簇理论-
用耦合簇理论研究BeO分子基态的结构与势能函数
Study on structure and potential energy function of the ground state for BeO molecule using coupled-cluster theory
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在B3LYP优化的基础上利用了耦合簇理论方法（CCSD（T））在6311+G（d，p）水平上对各驻点物种的单点能进行了修正。
Based on the optimized structure , the single point energy of all species is obtained by CCSD ( T ) with the basis set 6-311 + G ( d , p ) .
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使用单双激发耦合簇线性响应理论（ccsd-lrt），和相对论有效核势（recp）基组对ini分子∧-s电子态进行了研究。
The electronic states of InI molecule are computed using the coupled-cluster single-and double-linear response theory ( CCSD-LRT ) based on the relativistic effective core potential basis sets .