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报道了一个改进的多参考态组态相互作用计算程序,通过对照计算比较了该程序与Gaussian-94W和Gaussian-98W中CISD的效率,并在微机上实现了组态数超过10~7的大规模CI计算.此外,为了使CI计算能够应用于更大的体系,还报道了一些近似CI方法的计算结果.
An improved multi-reference state configuration interaction program is reported. The efficiency of the program and the CISD in Gaussian-94W and Gaussian-98W are compared with each other by comparison calculation. Scale CI calculation.In addition, in order to make CI calculation can be applied to a larger system, also reported some approximate CI method results.