In the density functional theory, dispersion corrected semilocal approximations are often used to benchmark weekly interacting finite and extended systems. Here, the focus is on providing a broad overview of the performance of D3 dispersion corrected revised Tao–Mo (revTM) semilocal functionals [A. Patra et al., J. Chem. Phys. 153, 084 117 (2020)] for thermochemistry and kinetics of molecules, molecular crystals, ice polymorphs, metal–organic systems, atom/molecular adsorption on solids, water interacting with nano-materials, binding energies of layered materials, and properties of weekly and strongly bonded solids. We show that the most suitable “optimized power” function for the revTM functional needs a modification to make it suitable for properties related to the diverse nature of finite and extended systems. The present work is an extension of the previously proposed revTM+D3 method with the motivation to design and benchmark the dispersion corrected cost-effective method based on this semilocal approximation. We show that the revised revTM+D3 functional provides various general purpose molecular and solid properties with the closest to experimental findings than its predecessor. The present assessment and benchmarking can be practically useful for performing cost-effective method based simulations of various molecular and solid-state properties.

中文翻译：

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用于热化学、动力学和分子和固体的非共价相互作用的色散校正修正的陶-钼半局域泛函的基准测试

在密度泛函理论中，频散校正的半局部近似通常用于对每周相互作用的有限系统和扩展系统进行基准测试。在这里，重点是提供 D3 色散校正修正 Tao-Mo (revTM) 半局部泛函的性能的广泛概述 [A. 帕特拉等人。，J.化学。物理。153, 084 117 (2020)] 用于分子的热化学和动力学、分子晶体、冰多晶型物、金属-有机系统、固体上的原子/分子吸附、水与纳米材料的相互作用、层状材料的结合能以及每周和牢固结合的固体。我们表明，最适合 revTM 函数的“优化幂”函数需要修改，以使其适合与有限和扩展系统的多样性相关的属性。目前的工作是之前提出的 revTM+D3 方法的扩展，目的是设计和基准基于这种半局部近似的色散校正成本效益方法。我们表明，修订后的 revTM+D3 泛函提供了各种通用分子和固体特性，比其前身更接近实验结果。目前的评估和基准测试对于执行基于成本效益方法的各种分子和固态特性的模拟非常有用。