图形软件与Gaussian 98W程序的联合应用研究

The application research of Gaussian 98W combining with graphics software

根据量子化学计算的要求,探讨了以图形方式输入计算所需初始坐标的方法,并在Gaussian 98W 平台上对相关计算模型进行了优化,进而用可视化软件分析了Gaussian 98W 的计算结果,实现了Gaussian 98W程序的图形输入和图形输出,使量子化学计算和讨论方便直观。

According to the needs of quantum chemistry calculation,both the initial computation coordinate determined by the graphicsimporting and the optimum material way of Gaussian 98W are studied.Moreover,the graphics software is applied to analyze the resultsof Gaussian 98W calculation.By this means,the graphics' input and output of Gaussian 98W program are available,and it makes thecomputation and discussion of quantum chemistry might become convenient and intuitionistic.