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happyjwx

木虫 (小有名气)

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专业: 凝聚态物性 II ：电子结构

[交流] 【求助】IRC收敛死循环，求助专家！

小弟我在用Gaussian 03做过渡态IRC计算时，出现了如下问题：
自洽计算反复循环，每三圈重复一次，无论向前还是向后计算都出现相同的问题。

SCF Done:  E(RB+HF-LYP) =  -476.326976712    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917501    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917515    A.U. after 2 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326976709    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917529    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917543    A.U. after 2 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326976706    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917557    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917571    A.U. after 2 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326976703    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917585    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917598    A.U. after 2 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326976699    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917612    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917626    A.U. after 2 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326976696    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917639    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917652    A.U. after 2 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326976693    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917666    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917679    A.U. after 2 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326976690    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917692    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917705    A.U. after 2 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326976687    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917719    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917731    A.U. after 2 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326976684    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917744    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917757    A.U. after 2 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326976681    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917770    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917782    A.U. after 2 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326976678    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917795    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917808    A.U. after 2 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326976675    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917820    A.U. after 10 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326917833    A.U. after 2 cycles
SCF Done:  E(RB+HF-LYP) =  -476.326976672    A.U. after 10 cycles

我用qst3算过了,的确是过渡态,有一个虚频.从震动模式来看也对。
请大家帮帮忙指点一下！

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