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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 requirements of quantum chemistry calculation, the method of graphically inputting the initial coordinates needed for calculation is discussed, and the relevant calculation models are optimized on the Gaussian 98W platform. Then the calculation results of Gaussian 98W are analyzed by visualization software, and Gaussian 98W program graphics input and graphics output, making quantum chemistry calculations and discussions easy and intuitive.