The application research of Gaussian 98W combining with graphics software
Geng Hou · Jisuanji yu yingyong huaxue · 2004
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.