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zhihuai85

木虫 (小有名气)

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注册: 2009-03-05
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[交流] 【求助】几何优化总是不能结束已有2人参与

用B3LYP/6-31G(d,p)进行结构优化，到最后CONVER算到三个YES，只有第三项不收敛，而且能量已经开始跳跃，-5712.54265269    出现了好多次，是不是在这里算不下去了还是说需要更多的时间？我已经设置了MAXSTEP=1，不知道大家还有什么好的建议？谢谢啦。已经算了好几个月了，太郁闷了。
SCF Done:  E(RB+HF-LYP) =  -5712.54265237    A.U. after 43 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265231    A.U. after 16 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265234    A.U. after 16 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265240    A.U. after 32 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265269    A.U. after 28 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265238    A.U. after 16 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265269    A.U. after 28 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265226    A.U. after 34 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265269    A.U. after 16 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265258    A.U. after 47 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265258    A.U. after 76 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265228    A.U. after 17 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265256    A.U. after 27 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265265    A.U. after 19 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265269    A.U. after 24 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265257    A.U. after 16 cycles
SCF Done:  E(RB+HF-LYP) =  -5712.54265269    A.U. after 31 cycles

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