【摘要】 本文介绍了中小分子量子化学从头算方法中保存排斥积分分割量的技术,并实现程序设计,克服了内存的困难,提高计算速度25%左右。更多还原

【Abstract】 A new technique in which the partition quantities of two electron repul- sion integrals are stored to avoid the repeated computation is proposed for the ab initio quantun chemical calulation.The difficulties caused by limited core storage have been overcome with the speed of computation increasing by about 25%.更多还原