Møller-Plesset绝热联系模型中的非共价相互作用
Noncovalent interactions from models for the Møller-Plesset adiabatic connection
摘要：
鉴于非共价相互作用（NCI）的无处不在，它们的准确模拟在各个科学学科中至关重要。在这里，我们构建了精确的模型描述的NCI沿Møller-Plesset绝热连接（MP AC）的插值。我们的插值近似的相关能量，通过恢复MP2在小耦合强度和正确的大耦合强度扩展的MP AC，最近被证明是一个功能的Hartree-Fock密度。我们的模型是大小一致的片段与非简并基态，具有相同的成本作为双杂交和不需要色散校正准确地捕获NCIs。这些内插大大减少了典型的$π$ -堆叠复合体（例如，苯-吡啶二聚体）和L7数据集。它们与最先进的色散增强泛函相比也具有竞争力，甚至可以在各种数据集（如CT 7和L7）上显着优于它们。
英文摘要：
Given the omnipresence of non-covalent interactions (NCIs), their accurate simulations are of crucial importance across various scientific disciplines. Here we construct accurate models for the description of NCIs by an interpolation along the Møller-Plesset adiabatic connection (MP AC). Our interpolation approximates the correlation energy, by recovering MP2 at small coupling strengths and the correct large-coupling strength expansion of the MP AC, recently shown to be a functional of the Hartree-Fock density. Our models are size consistent for fragments with non-degenerate ground states, have the same cost as double hybrids and require no dispersion corrections to capture NCIs accurately. These interpolations greatly reduce large MP2 errors for typical $π$-stacking complexes (e.g., benzene-pyridine dimers) and for the L7 dataset. They are also competitive with state-of-the-art dispersion enhanced functionals and can even significantly outperform them for a variety of datasets, such as CT7 and L7.
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