High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states
High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states
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DOI：
10.1016/s0009-2614(00)00965-9
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发表时间：
2000-10-06
影响因子：
2.8
通讯作者：
Bartlett, RJ
中科院分区：
文献类型：
--
作者：
Hirata, S;Nooijen, M;Bartlett, RJ
采用行列式算法，发展了电离势和电子亲合势的一般阶运动方程耦合簇法(IP-EOM-CC和EA-EOM-CC)。在此基础上，计算了双原子分子的主电离势或电子亲和势以及它们的电离或电子附着体的激发能，得到了团簇算符和电离(电子附着)算符的不同近似。IP-EOM-CC(2，2 h-1p)=IP-EOM-CCSD和EA-EOM-CC(2，1h-2p)=EA-EOM-CCSD或EA-EOM-CC(2，2 h-3p)是主电离势和电子亲合势的平衡模型；而对于非库普曼电离或电子附着过程的定量描述，IP-EOM-CC(3，3h-2p)=IP-EOM-CCSDT和EA-EOM-CC(2，2 h-3p)似乎是最低水平。(C)2000年爱思唯尔科学公司。
General-order equation-of-motion coupled-cluster methods for ionization potentials and electron affinities (IP-EOM-CC and EA-EOM-CC) are developed by employing a determinantal algorithm. With these, principal ionization potentials or electron affinities of diatomic molecules and the excitation energies of their ionized or electron-attached counterparts are computed across different approximations of the cluster operator and the ionization (electron-attachment) operator. IP-EOM-CC(2,2h-1p) = IP-EOM-CCSD and EA-EOM-CC(2,1h-2p) = EA-EOM-CCSD or EA-EOM-CC(2,2h-3p) prove to be well-balanced models for principal ionization potentials and electron affinities; whereas for the quantitative descriptions of non-Koopmans ionization or electron-attachment processes IP-EOM-CC(3,3h-2p) = IP-EOM-CCSDT and EA-EOM-CC(2,2h-3p) appear to be the minimal levels. (C) 2000 Elsevier Science B.V.