A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods
A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods
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DOI：
10.1063/1.479673
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发表时间：
1999-11
影响因子：
4.4
通讯作者：
J. Stanton;J. Gauss
中科院分区：
文献类型：
--
作者：
J. Stanton;J. Gauss
垂直电离势可以从现有的计算机程序中获得，用于激发态的高水平处理，只需在基组中包括连续轨道。利用这一功能可以很容易地允许电离态的最终态能量计算在几个以前未经测试的理论水平，超越了运动方程耦合集群单打和双打模型。N2，CO，和F2与这里研究的最理论上完整的近似值（那些基于CCSDT-3和CC 3参数化的中性基态）是在一个大的基组时，与实验非常吻合。
Vertical ionization potentials can be obtained from existing computer programs for the high-level treatment of excited states by simply including a continuum orbital in the basis set. Exploiting this feature easily allows final state energies for ionized states to be calculated at several previously untested levels of theory that go beyond the equation-of-motion coupled-cluster singles and doubles model. Values obtained for N2, CO, and F2 with the most theoretically complete approximations studied here (those based on the CCSDT-3 and CC3 parametrizations of the neutral ground state) are in excellent agreement with experiment when a large basis set is used.