The modified point charge plus continuum (mPC) model [Constantin, L. A.; Phys. Rev. B 2019, 99, 085117] solves the important failures of the original counterpart, namely, the divergences when the reduced gradient of the density is large, such as in the tail of the density and in quasi-dimensional density regimes. The mPC allows us to define a modified interaction-strength interpolation (mISI) method inheriting these good features, which are important steps toward the full self-consistent treatment. Here, we provide an assessment of mISI for molecular systems (i.e., considering thermochemistry properties, correlation energies, vertical ionization potentials, and several noncovalent interactions), harmonium atoms, and functional derivatives in the strong-interaction limit. For all our tests, mISI provides a systematic improvement over the original ISI method. Semilocal approximations of the second-order Görling–Levy (GL2) perturbation theory are also considered in the mISI method, showing considerable worsening of the results. Possible further development of mISI is briefly discussed.

中文翻译：

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改进的相互作用强度插值方法是实现自洽计算的重要步骤。

修改点电荷加连续体（mPC）模型[路易斯安那州康斯坦丁; 物理 版本B 2019，99，085117]解决了原始副本的重要失败，即当密度的减小的梯度较大时（例如在密度的尾部和在准维数密度范围内）的发散。mPC允许我们定义一种继承这些优点的改进的交互强度插值（mISI）方法，这是朝着实现完全自洽处理的重要步骤。在这里，我们提供了分子系统的mISI评估（即考虑到热化学性质，相关能，垂直电离势和几种非共价相互作用），谐原子和处于强相互作用极限的功能性衍生物。对于我们所有的测试，mISI提供了对原始ISI方法的系统改进。在mISI方法中还考虑了二阶Görling-Levy（GL2）扰动理论的半局部逼近，这表明结果大大恶化了。简要讨论了mISI的可能进一步发展。