Kincaid Benjamin, Wang Guangming, Zhou Haihan, Mitas Lubos
Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202, USA.
J Chem Phys. 2022 Nov 7;157(17):174307. doi: 10.1063/5.0109098.
We construct a new modification of correlation consistent effective core potentials (ccECPs) for late 3d elements Cr-Zn with Ne-core that are adapted for efficiency and low energy cut-offs in plane wave calculations. The decrease in accuracy is rather minor, so that the constructions are in the same overall accuracy class as the original ccECPs. The resulting new constructions work with energy cut-offs at or below ≈400 Ry and, thus, make calculations of large systems with transition metals feasible for plane wave codes. We also provide the basic benchmarks for atomic spectra and molecular tests of this modified option that we denote as ccECP-soft.
我们构建了一种适用于具有氖核心的晚期3d元素Cr-Zn的相关一致有效核势（ccECP）的新修正，该修正适用于平面波计算中的效率和低能量截止。精度的降低相当小，因此这些构建与原始的ccECP处于相同的整体精度等级。由此产生的新构建在能量截止为约400 Ry或更低时有效，从而使平面波代码对含有过渡金属的大系统进行计算成为可能。我们还提供了这种修改后的选项（我们称之为ccECP-soft）的原子光谱和分子测试的基本基准。
