论文标题
地图：绝热连接理论弱相互作用的MP2精度预测指标
MAP: an MP2 accuracy predictor for weak interactions from adiabatic connection theory
论文作者
论文摘要
二阶Møller-plesset扰动理论（MP2）通过直线近似确切的Hartree-fock（HF）绝热连接（AC）曲线。因此，通过使用精确曲线与线性行为的偏差，我们为MP2的准确性构建了一个指标。然后，我们使用沿HF AC的插值将指标的确切形式转换为高度实用的MP2精度预测器（MAP），该预测指标（MAP）以可忽略的额外计算成本而言。我们表明，该指标已经适用于将其分离为具有非分类基态片段的系统，我们通过将其应用于S22和S66数据集来说明其有用性。
Second order Møller-Plesset perturbation theory (MP2) approximates the exact Hartree-Fock (HF) adiabatic connection (AC) curve by a straight line. Thus by using the deviation of the exact curve from the linear behaviour, we construct an indicator for the accuracy of MP2. We then use an interpolation along the HF AC to transform the exact form of our indicator into a highly practical MP2 accuracy predictor (MAP) that comes at negligible additional computational cost. We show that this indicator is already applicable to systems that dissociate into fragments with a non-degenerate ground state, and we illustrate its usefulness by applying it to the S22 and S66 datasets.
