Direct quantum dynamics using variational multi-configuration Gaussian wavepackets
Direct quantum dynamics using variational multi-configuration Gaussian wavepackets
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DOI：
10.1016/j.cplett.2006.10.099
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发表时间：
2006-12-11
影响因子：
2.8
通讯作者：
Worth, Graham A.
中科院分区：
文献类型：
--
作者：
Lasorne, Benjamin;Bearpark, Michael J.;Worth, Graham A.
使用变分多组态高斯波包的直接量子动力学旨在处理大分子光化学中的量子效应。它使用即时量子化学计算势能及其导数，而不是拟合面。中间结果存储在数据库中，以避免重复的量子化学计算。讨论了笛卡尔坐标的使用，并对自由方法和约束方法在旋转方面进行了比较。然后将这种方法应用于亚硝酰氯(NOCl)的光解离谱的计算--这是一个基准，将与已发表的全量子计算进行比较。(C)2006爱思唯尔B.V.保留所有权利。
Direct quantum dynamics using variational multi-configuration Gaussian wavepackets is intended to treat quantum effects in the photochemistry of large molecules. it uses on-the-fly quantum chemical calculation of the potential energy and its derivatives rather than fitted surfaces. Intermediate results are stored in a database to avoid repeated quantum chemical computations. The use of Cartesian coordinates is discussed and a comparison is made between free and constrained approaches with respect to rotation. This method is then applied to the computation of the photodissociation spectrum of nitrosyl chloride (NOCl) - a benchmark to be compared to published full quantum calculations. (c) 2006 Elsevier B.V. All rights reserved.