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[求助] 不进行optimize就直接报错收敛失败，求解决

rt，小可做计算有段时间也有些心得了，体系很大，124个原子，元素为C,H,B,N和重元素Ir，方法b3lyp，基组6-31g（d）+lanl2dz，-3电荷，多重度3
试过opt=tight，没用，iop（5/13）=1没试但也不想试
自洽场可以收敛，但是一圈优化都没跑就直接报错收敛失败，求大侠指点
以下是报错语句：
Symmetry not used in FoFCou.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
EnCoef did 100 forward-backward iterations
EnCoef did    1 forward-backward iterations
EnCoef did    5 forward-backward iterations
EnCoef did    2 forward-backward iterations
Restarting incremental Fock formation.
Matrix for removal  4 Erem= -2448.69634785012    Crem= 0.000D+00
Matrix for removal  3 Erem= -2454.71182296237    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UB3LYP) =  -2458.97111905    A.U. after  129 cycles
         Convg  = 0.4215D-04          -V/T =  2.0365
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0085 S= 1.0028
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation    2.0085, after    2.0000
Convergence failure -- run terminated.
Error termination via Lnk1e in /gpfssan1/home/hyan//g09/l502.exe at Wed Jul  3 19:29:12 2013.

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LinaInverse

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引用回帖:

13楼: Originally posted by yypcnbe at 2013-07-06 00:06:36
自洽场默认的迭代次数是129次，你看你的那个报错就是129次后没有达到收敛标准，SCF不收敛的话一般加大迭代次数和SCF=qc都可以达到收敛，告诉你另一个命令，就是scf=xqc，只有在迭代次数内没有达到收敛，才会用qc方 ...

就我个人试过的案例，加大圈数和scf=qc或者scf=xqc都是坑货，这三种方法我在一年前的求助帖中就知道并且试用过了
http://muchong.com/bbs/viewthread.php?tid=4007785
个人试过的方法里有用的只有两种：寻找更合理的初始构型和设定或者iop（5/13=1）（极不推荐）
我的版本是g09，不知道是不是你说的这个默认设定，但是加自洽场圈数或者scf=qc，xqc我是绝对不会去试的。检查初始构型和体系设定要靠谱的多