Time-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficients.
Time-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficients.
复制标题
极化率和色散能量系数的时间相关耦合簇计算。
DOI：
10.1002/jcc.20801
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发表时间：
2008
影响因子：
3
通讯作者：
Wheatley RJ
中科院分区：
文献类型：
--
作者：
Wheatley RJ
含时耦合团簇理论具有不受限制的电子自旋和对轨道旋转的全面处理，用于计算Li、Ar、HCl、CO、N2、O2和H2O在虚频处的极化率，并获得其对相互作用的色散能系数。采用增广的quadruple-zeta基组得到的结果与文献中C6色散能系数的最佳值吻合得很好。具有单激励和双激励的时间相关耦合簇理论将作为评估更近似理论的基准。© 2007 Wiley Periodicals，Inc. J Comput Chem，2008年
Time‐dependent coupled cluster theory, with unrestricted electron spins and full treatment of orbital rotation, is used to calculate polarizabilities at imaginary frequencies for Li, Ar, HCl, CO, N2, O2, and H2O, and to obtain dispersion energy coefficients for their pair interactions. Results obtained with augmented quadruple‐zeta basis sets agree well with the best literature values of theC6dispersion energy coefficients. Time‐dependent coupled cluster with single and double excitations theory will be useful as a benchmark for evaluating more approximate theories. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008