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伽德罗楠

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虫号: 3817514
注册: 2015-04-18
专业: 电化学分析

[求助] 求助，高斯总出现问题，头要炸了！已有2人参与

这是我的全部金币了。。求帮忙。。

错误：
1.The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
EnCoef did    3 forward-backward iterations
EnCoef did    2 forward-backward iterations
EnCoef did    5 forward-backward iterations
EnCoef did    4 forward-backward iterations
EnCoef did    1 forward-backward iterations
EnCoef did    8 forward-backward iterations
EnCoef did 15 forward-backward iterations
EnCoef did    4 forward-backward iterations
EnCoef did    5 forward-backward iterations
EnCoef did    2 forward-backward iterations
Restarting incremental Fock formation.
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(RB3LYP) =  -2536.58688553    A.U. after  129 cycles
         Convg  = 0.2669D-05          -V/T =  2.0161
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/g09/g09/l502.exe at Sun May 14 13:08:34 2017.
Job cpu time:  3 days  8 hours 33 minutes 42.5 seconds.
File lengths (MBytes):  RWF= 726 Int=    0 D2E=    0 Chk=    22 Scr=

另外大神们说的SCF=QC在哪里设置？是在服务器里面设置吗？

2.The electronic state of the initial guess is 1-A'.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
EnCoef did    4 forward-backward iterations
EnCoef did 14 forward-backward iterations
EnCoef did    7 forward-backward iterations
EnCoef did    5 forward-backward iterations
EnCoef did    4 forward-backward iterations
EnCoef did    9 forward-backward iterations
EnCoef did    7 forward-backward iterations
EnCoef did 15 forward-backward iterations
EnCoef did 15 forward-backward iterations
EnCoef did    8 forward-backward iterations
EnCoef did    6 forward-backward iterations
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Density matrix is not changing but DIIS error= 2.25D-06 CofLast= 1.61D-02.
Density matrix is not changing but DIIS error= 2.25D-06 CofLast=-1.11D-02.
Restarting incremental Fock formation.
Density matrix is not changing but DIIS error= 2.17D-06 CofLast= 8.56D-03.
Density matrix is not changing but DIIS error= 2.18D-06 CofLast= 2.66D-03.
Density matrix is not changing but DIIS error= 2.18D-06 CofLast= 1.27D-03.
Restarting incremental Fock formation.
Density matrix is not changing but DIIS error= 2.35D-06 CofLast=-3.69D-03.

这个DIIS error怎么解决，求助各位大神！