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将分子力学计算(MM2)和半经验量子化学计算(EHTOPT)结合起来,利用各自的优点,编写成一个计算速度快又可体现分子电子性质的计算金属有机化合物分子的软件,该软件具有广泛的实际
By combining molecular mechanics calculation (MM2) with semi-empirical quantum chemical calculation (EHTOPT) and using their advantages, we have compiled a computational metallo-organic compound molecule with high computational speed and electronic properties. The software has a wide range of actual