论文标题
评估SAPT和超分子EDAS方法，用于开发可分离和两极分化的力场
Assessment of SAPT and Supermolecular EDAs Approaches for the Development of Separable and Polarizable force fields
论文作者
论文摘要
破译总相互作用能量的能量con的最佳参考量子化学方法是什么：适应对称性的扰动理论（SAPT）或超分子能量分解分析（EDA）方法？随着基于这些程序的物理动机的极化力场（POLFF）的兴起，回答这样的问题的需求变得至关重要。这些程序，回答这样的问题的需求变得至关重要。 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.我们已经开发了一种程序，将感应能量使用基于SAPT（DFT）的无限级策略分离到极化和电荷范围。本文旨在概述SAPT和超分子EDAS开发方法的能力和局限性，但也提供相似之处。我们的结果表明SAPT（DFT）/nos ** 2和ωb97x-d || Almo是最准确，最可靠的技术
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
