【摘要】 作者设计了赝势法半从头计算程序MQMMP,并计算了第二周期原子和N₂、HCI分子,其结果相当好地逼近用全电子从头计算法得到的结果。这表明赝势法半从头计算为大分子、尤其是含重原子的大分子的非经验量子化学计算提供了较为简便的方法。更多还原

【Abstract】 The programming for a pseudopotential semi-ab initio method and the calculation results,which closes to those obtained by ab initio method of second-row atoms and some molecules are reported.This new method provides a simpler approach to the non-empirical quantum chemical calculation for large molecules,especially for those containing heavier atoms.更多还原