SAPT和超分子EDAs方法用于可分离和可极化力场发展的评估
Assessment of SAPT and Supermolecular EDAs Approaches for the Development of Separable and Polarizable force fields
摘要：
解释总相互作用能的能量成分的最佳参考量子化学方法是什么：对称适应微扰理论（SAPT）还是超分子能量分解分析（EDA）方法？随着基于这些程序的物理激励极化力场（polFF）的兴起，回答这样一个问题的必要性变得至关重要。在这些程序中，回答这样一个问题的必要性变得至关重要。本文对SAPT（2）、SAPT（2+3）和SAPT（DFT）三种变体以及三种超分子EDAs方法（ALMO、CSOV和RVS）进行了系统和详细的评价。一组具有挑战性的，强结合水配合物：（H2O）2，（Zn 2+）H2O和F-）H2O被用作这些电子结构方法的应力测试。我们已经开发了一个程序，分离的极化和电荷离域的诱导能量使用基于SAPT（DFT）的无限阶策略。本文的目的是提供一个概述的能力和局限性，但也有相似之处，SAPT和超分子EDAs的方法polFF的发展。结果表明，SAPT（DFT）/noS ~（**2）和ω B ~（97）X-D|| ALMO是最准确可靠的技术
英文摘要：
What is the best reference quantum chemical approach to decipher the energycomponents of the total interaction energy : Symmetry-Adapted Perturbation Theory(SAPT) or Supermolecular Energy Decomposition Analysis (EDA) methods? With the rise of physically motivated polarizable force fields (polFF) grounded on these procedures, the need to answer such a question becomes critical. these procedures, the need to answer such a question becomes critical. We report a systematic and detailed assessment of three variants of SAPT (namely SAPT(2), SAPT(2+3) and SAPT(DFT) and three supermolecular EDAs approaches (ALMO, CSOV and RVS). A set of challenging, strongly bound water complexes: (H2O)2, (Zn2+)H2O and F-)H2O are used as stress-tests for these electronic structure methods. We have developed a procedure to separate the induction energy into the polarization and charge-delocalization using an infinite-order strategy based on SAPT(DFT). This paper aims to provide an overview of the capabilities and limitations, but also similarities, of SAPT and supermolecular EDAs approaches for polFF developments. Our results show that SAPT(DFT)/noS**2 and ωB97X-D||ALMO are the most accurate and reliable techniques
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