Connection between a few Jeziorski‐Monkhorst ansatz‐based methods
Connection between a few Jeziorski‐Monkhorst ansatz‐based methods
复制标题
一些基于 Jeziorski-Monkhorst ansatz 的方法之间的联系
DOI：
--
复制
发表时间：
2009
期刊：
影响因子：
--
通讯作者：
Liguo Kong
中科院分区：
文献类型：
--
作者：
Liguo Kong
根据如何对术语进行分组来统一不同的基于 Jeziorski-Monkhorst ansatz 的方法以消除冗余问题。发现做MRCC时一些看似不同的方法是等效的。有人认为，各种定义方程并不完全正确，因为不满足正确的残差条件。这可能在一定程度上合理化了单参考系统的各种方法的不令人满意的性能。相比之下，MRexpT 方法满足适当的残差条件，并且预计它将在单参考情况下优于其他基于 JM ansatz 的方法。 © 2008 Wiley periodicals, Inc. Int J Quantum Chem，2009
Different Jeziorski-Monkhorst ansatz-based methods are unified according to how to group terms to eliminate the redundancy problem. It is found that some seemingly different methods used to do MRCC are equivalent. It is argued that the various defining equations are not entirely proper, in the sense that the proper residual condition is not satisfied. This may partially rationalize the unsatisfactory performance of the various methods for single reference systems. In contrast, the MRexpT method satisfies the proper residual condition and it is expected that it will outperform other JM ansatz-based methods in single-reference cases. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009