密度泛函理论
价(化学)
里德伯公式
计算化学
分子
化学
分子物理学
含时密度泛函理论
统计物理学
物理
量子力学
离子
电离
作者
Marc de Wergifosse,Jakob Seibert,Stefan Grimme
摘要
Theoretical methods able to screen large sets (e.g., conformers) of possibly large compounds are needed in many typical quantum chemistry applications. For this purpose, we here extend the well-established simplified time-dependent density functional theory (sTD-DFT) method for the calculation of optical rotation. This new scheme is benchmarked against 42 compounds of the OR45 set as well as thirteen helicene derivatives and one bio-molecular system. The sTD-DFT method yields optical rotations in good quantitative agreement with experiment for compounds with a valence-dominated response, e.g., conjugated π-systems, at a small fraction of the computational cost compared to TD-DFT (1–3 orders of magnitude speed-up). For smaller molecules with a Rydberg state dominated response, the agreement between TD-DFT and the simplified version using standard hybrid functionals is somewhat worse but still reasonable for typical applications. Our new implementation in the stda code enables computations for systems with up to 1000 atoms, e.g., for studying flexible bio-molecules.
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