Convergence of third order correlation energy in atoms and molecules
Convergence of third order correlation energy in atoms and molecules
复制标题
原子和分子中三阶相关能的收敛
DOI：
10.1002/jcc.20562
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发表时间：
2007
影响因子：
3
通讯作者：
J. Noga
中科院分区：
文献类型：
--
作者：
K. Kahn;A. Granovsky;J. Noga
我们研究了氦、氖和水以及过氧化氢的三个驻点的相关一致基组层次中三阶相关能的收敛性。该分析证实单重态对能量的收敛速度比三重态对能量慢得多。此外，具有 (aug)-cc-pVDZ 和 (aug)-cc-pVTZ 基组的单线态对能量不遵循收敛趋势，并且通常需要具有大于 aug-cc-pVTZ 的三个基组的能量来进行三阶相关能的可靠外推，因此显式相关的 R12 计算更可取。 © 2006 Wiley periodicals, Inc. J Comput Chem 28: 547–554, 2007
We have investigated the convergence of third order correlation energy within the hierarchies of correlation consistent basis sets for helium, neon, and water, and for three stationary points of hydrogen peroxide. This analysis confirms that singlet pair energies converge much slower than triplet pair energies. In addition, singlet pair energies with (aug)‐cc‐pVDZ and (aug)‐cc‐pVTZ basis sets do not follow a converging trend and energies with three basis sets larger than aug‐cc‐pVTZ are generally required for reliable extrapolations of third order correlation energies, making so the explicitly correlated R12 calculations preferable. © 2006 Wiley Periodicals, Inc. J Comput Chem 28: 547–554, 2007