MRCISD程序的改进

Improvements on the MRCISD Program

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 MRCISD program is reported in this paper. A series of comparable calculations was performed to test the functions and efficiency of the new code with respect to CISD in the Gaussian 94W and 98W programs. Several large - scale CI calculations on PC including 107 configuration functions and the approximate CI methods were also reported.