用于激发能计算的全包含连接三重态的福克空间多参考耦合簇方法
Fock space multireference coupled cluster method with full inclusion of connected triples for excitation energies.
作者信息
Musiał Monika, Bartlett Rodney J
机构信息
Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA.
出版信息
J Chem Phys. 2004 Jul 22;121(4):1670-5. doi: 10.1063/1.1765096.
We report the initial Fock space multireference coupled cluster method with the full inclusion of single, double, and triple excitations (FS-CCSDT) for the (1,1) sector. We present pilot applications for calculating excitation energies for the N(2) molecule and the Ne atom. The performance of the current model, along with the FS-CCSD one, has been studied in comparison with the equation-of-motion coupled-cluster and the similarity transformed methods.
我们报告了针对(1,1)扇区的初始福克空间多参考耦合簇方法，该方法完全包含单、双和三激发（FS - CCSDT）。我们展示了用于计算N₂分子和Ne原子激发能的初步应用。与运动方程耦合簇方法和相似变换方法相比，研究了当前模型以及FS - CCSD模型的性能。
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