Industrial Chemistry Research Institute, Warsaw, Poland.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Oct;114:220-30. doi: 10.1016/j.saa.2013.05.096. Epub 2013 Jun 5.
The principle of operations of the VEDA program written by the author for Potential Energy Distribution (PED) analysis of theoretical vibrational spectra is described. Nowadays, the PED analysis is indispensible tool in serious analysis of the vibrational spectra. To perform the PED analysis it is necessary to define 3N-6 linearly independent local mode coordinates. Already for 20-atomic molecules it is a difficult task. The VEDA program reads the input data automatically from the Gaussian program output files. Then, VEDA automatically proposes an introductory set of local mode coordinates. Next, the more adequate coordinates are proposed by the program and optimized to obtain maximal elements of each column (internal coordinate) of the PED matrix (the EPM parameter). The possibility for an automatic optimization of PED contributions is a unique feature of the VEDA program absent in any other programs performing PED analysis.
描述了作者为势能分布 (PED) 分析理论振动光谱编写的 VEDA 程序的操作原理。如今，PED 分析是严肃分析振动光谱不可或缺的工具。要执行 PED 分析，必须定义 3N-6 个线性独立的局部模式坐标。对于 20 原子分子来说，这已经是一项艰巨的任务。VEDA 程序会自动从高斯程序输出文件中读取输入数据。然后，VEDA 会自动提出一组初始的局部模式坐标。接下来，程序会提出更合适的坐标，并对其进行优化，以获得 PED 矩阵（EPM 参数）每列（内部坐标）的最大元素。自动优化 PED 贡献的可能性是 VEDA 程序的独特功能，其他执行 PED 分析的程序都没有。
