论文标题
扰动顺序和基础设置对炼金术预测的影响
Effects of perturbation order and basis set on alchemical predictions
论文作者
论文摘要
炼金术扰动密度的功能理论已被证明是一种探索化学复合空间的有效且计算廉价的方法。我们根据原子基集和扰动顺序进行了研究，对炼金术预测的误差进行了基于电子密度的估计，并提出了由于基础不完整而引起的效果的校正。我们对势能估计和产生的结合曲线的数值分析是基于CCSD参考结果，并且仅限于所有具有14个电子的中性双原子学（alh ... n $ _2 $）。该方法可预测相邻的样本外硅藻学的结合能，平衡距离和振动频率，使用扰动最多5 $^{th} $顺序，其接近CCSD质量。我们还讨论了苯的多个地点的同时炼金术突变。
Alchemical perturbation density functional theory has been shown to be an efficient and computationally inexpensive way to explore chemical compound space. We investigate approximations made, in terms of atomic basis sets and perturbation order,introduce an electron-density based estimate of errors of the alchemical prediction, and propose a correction for effects due to basis-set incompleteness. Our numerical analysis of potential energy estimates, and resulting binding curves, is based on CCSD reference results, and is limited to all neutral diatomics with 14 electrons (AlH ... N$_2$). The method predicts binding energy, equilibrium distance, and vibrational frequencies of neighbouring out-of-sample diatomics with near CCSD quality using perturbations up to 5$^{th}$ order. We also discuss simultaneous alchemical mutations at multiple sites in benzene.
