Dreuw Andreas
Institut für Physikalische und Theoretische Chemie, Johann Wolfgang Goethe-Universität, Max von Laue-Str. 7, 60438 Frankfurt am Main, Germany.
Chemphyschem. 2006 Nov 13;7(11):2259-74. doi: 10.1002/cphc.200600064.
With the advent of modern computers and advances in the development of efficient quantum chemical computer codes, the meaningful computation of large molecular systems at a quantum mechanical level became feasible. Recent experimental effort to understand photoinitiated processes in biological systems, for instance photosynthesis or vision, at a molecular level also triggered theoretical investigations in this field. In this Minireview, standard quantum chemical methods are presented that are applicable and recently used for the calculation of excited states of photoinitiated processes in biological molecular systems. These methods comprise configuration interaction singles, the complete active space self-consistent field method, and time-dependent density functional theory and its variants. Semiempirical approaches are also covered. Their basic theoretical concepts and mathematical equations are briefly outlined, and their properties and limitations are discussed. Recent successful applications of the methods to photoinitiated processes in biological systems are described and theoretical tools for the analysis of excited states are presented.
随着现代计算机的出现以及高效量子化学计算机代码开发的进展，在量子力学层面上对大分子系统进行有意义的计算变得可行。最近在分子水平上理解生物系统中光引发过程（例如光合作用或视觉）的实验努力也引发了该领域的理论研究。在这篇迷你综述中，介绍了适用于并最近用于计算生物分子系统中光引发过程激发态的标准量子化学方法。这些方法包括单激发组态相互作用、完全活性空间自洽场方法、含时密度泛函理论及其变体。还涵盖了半经验方法。简要概述了它们的基本理论概念和数学方程，并讨论了它们的性质和局限性。描述了这些方法最近在生物系统光引发过程中的成功应用，并介绍了用于激发态分析的理论工具。
