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一、引言近年来,具有严格性、准确性和可靠性的量子化学从头计算方法,借助电子计算机技术的飞跃进步而得到蓬勃发展,已被应用于化学与化工的某些分支学科、生物学及医药学等领域。从头计算法的计算量和计算机内存占用量很大,国内外流行的从头算程序,如Gaussian-70、POLYATOM(VersionⅡ)和MQAB-80等,均要在大型或中型计算机上运行,设备投资和上机耗费昂贵,因而限制了人们更广泛地开展从头算工作。1984年初,国内交流了用于
I. INTRODUCTION In recent years, the ab initio method of quantum chemistry with rigorousness, accuracy and reliability has been booming with the rapid progress of computer technology. It has been applied to some branches of chemistry and chemical engineering, biology and Medicine and other fields. Ab initio calculation method and a large amount of computer memory occupancy, ab initio programs at home and abroad such as Gaussian-70, POLYATOM (Version Ⅱ) and MQAB-80 and so on, have to run on large or medium-sized computers, equipment investment and Costly on the machine, thus limiting the people to carry out more extensively ab initio work. In early 1984, domestic exchanges were used