Explicitly correlated coupled cluster F12 theory with single and double excitations.
Explicitly correlated coupled cluster F12 theory with single and double excitations.
复制标题
单激发和双激发的显式相关耦合簇 F12 理论。
DOI：
10.1063/1.2907741
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
S. Ten
中科院分区：
文献类型：
--
作者：
J. Noga;Stanislav Kedžuch;J. Šimunek;S. Ten
在标准近似中引入并实现了具有单激发和双激发以及以 Slater 型孪生作为相关因子的完全显式相关的 F12 耦合簇理论。使用了变体“C”，它不需要动力学算子和相关因子之间的换向器积分。所有必要的积分均经过分析计算。对于变体 C，也报告了相关因子的第一个结果，即电子间距离坐标，即原始 R12 方法。已对一组八个分子（包括 CH(2)((1)A(1))、CH(4)、NH(3)、H(2)O、HF、CO、N(2) 和 F(2)）以及构成原子进行了计算。还报告了原子化能量。
Full explicitly correlated F12 coupled cluster theory with single and double excitations and with Slater-type geminal as a correlation factor is introduced and implemented within the standard approximation. The variant "C" that does not require integrals over the commutator between the kinetic operator and the correlation factor has been used. All the necessary integrals are analytically calculated. With variant C also, first results are reported for the correlation factor being the interelectronic distance coordinate, i.e., for original R12 method. Calculations have been performed for a set of eight molecules including CH(2)((1)A(1)), CH(4), NH(3), H(2)O, HF, CO, N(2), and F(2), as well as for the constituting atoms. Atomization energies are reported too.