非线性核心修正方法提高了无约束赝势的可迁移性和准确性。
摘要：Pseudopotentials with a nonlinear core correction (NLCC) using the GTH protocol show transferability across various DFT functionals and improve thermochemical and non-thermochemical properties. NLCC significantly improves agreement for thermochemical benchmarks compared to all-electron calculations. However, the B97M-rV meta-GGA functional performs poorly with the PBE-derived GTH-NLCC PP, which can be mitigated by reoptimizing NLCC parameters. NLCC is especially effective in improving atomization energies relevant to chemical reactivity. The combination of NLCC-GTH PPs with medium-size TZV2P MOLOPT basis sets yields consistent results for various properties, with larger errors for electron affinities.
作者：Wan-Lu Li, Kaixuan Chen, Elliot Rossomme, Martin Head-Gordon, Teresa Head-Gordon
论文ID：2307.09717
分类：Chemical Physics
分类简称：physics.chem-ph
提交时间：2023-07-20