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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。
This paper introduces the technique of saving exclusion integral partition in ab initio calculation method, realizes the program design, overcomes the difficulty of memory and increases the calculation speed about 25%.