使用选择组态相互作用和基于密度的基组校正的过渡金属原子、离子和一氧化物的精确能量
Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections
摘要：
半随机热浴组态相互作用（SHCI）方法是一种选择组态相互作用加微扰理论方法，它为许多具有单参考和多参考特性的系统提供了接近全组态相互作用（FCI）水平的精度。然而，获得准确的能量在完整的基组限制阻碍了缓慢收敛的FCI能量相对于基础的大小。在这里，我们表明，最近开发的基组校正方法的基础上范围分离的密度泛函理论可以用来显着加快基组收敛SHCI计算。特别是，我们研究了两个这样的计划，不同的功能使用，并将它们应用到过渡金属原子和一氧化物，以获得总的，电离和解离能以及收敛到完整的基组限制内的化学精度。
英文摘要：
The semistochastic heat-bath configuration interaction (SHCI) method is a selected configuration interaction plus perturbation theory method that has provided near-full configuration interaction (FCI) levels of accuracy for many systems with both single- and multi-reference character. However, obtaining accurate energies in the complete basis set limit is hindered by the slow convergence of the FCI energy with respect to basis size. Here we show that the recently developed basis-set correction method based on range-separated density-functional theory can be used to significantly speed up basis-set convergence in SHCI calculations. In particular, we study two such schemes that differ in the functional used, and apply them to transition metal atoms and monoxides to obtain total, ionization, and dissociation energies well converged to the complete-basis-set limit within chemical accuracy.
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