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标题: 激发态构型优化错误l801.exe [打印本页]

作者
Author: HERO 时间: 2019-5-8 08:02
标题: 激发态构型优化错误l801.exe
各位大神，在用G16进行激发态构型优化时，出现l801错误，但是与《 [Gaussian/gview] Gaussian FAQ；新手求助报错时的注意事项（持续更新）》中l801出错的信息不同，具体报错信息如下：
Cycle 128  Pass 1  IDiag  1:
RMSU=  5.26D-07 CP:  9.99D-01  3.00D+00 -3.00D+00 -3.00D+00 -3.00D+00
                  CP:  3.81D-01  6.37D-01
E= -2320.92191601169    Delta-E=    -0.000008609253 Rises=F Damp=F
DIIS: error= 9.78D-05 at cycle 128 NSaved=  14.
NSaved=14 IEnMin= 8 EnMin= -2320.92195548030    IErMin= 5 ErrMin= 1.61D-05
ErrMax= 9.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-06 BMatP= 3.73D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.730D+00 0.782D+01-0.617D+01 0.119D+01 0.217D+01 0.660D+00
Coeff-Com: -0.344D+01-0.956D+00-0.456D-01-0.160D+01 0.155D+01-0.162D+01
Coeff-Com:  0.671D+00 0.149D+01
Coeff:    -0.730D+00 0.782D+01-0.617D+01 0.119D+01 0.217D+01 0.660D+00
Coeff:    -0.344D+01-0.956D+00-0.456D-01-0.160D+01 0.155D+01-0.162D+01
Coeff:    0.671D+00 0.149D+01
Gap=    0.018 Goal= None Shift= 0.000
RMSDP=6.15D-07 MaxDP=2.68D-05 DE=-8.61D-06 OVMax= 2.36D-04
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB3LYP) =  -2320.92191601    A.U. after  129 cycles
         NFock=128  Conv=0.61D-06    -V/T= 2.0040
KE= 2.311577649657D+03 PE=-1.348813784897D+04 EE= 4.833871190001D+03
Leave Link  502 at Tue May  7 22:59:46 2019, MaxMem=  2147483648 cpu:          79172.1 elap:          4951.1
(Enter /gpfs1/share/apps/g16/AVX/g16/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
SCFChk:  SCF convergence  6.15D-07 required  1.00D-08

SCF Error SCF Error SCF Error SCF Error SCF Error SCF Error SCF Error SCF Error
                                 ERROR!!!!
SCF has not converged.  Gradients and post-SCF results would be GARBAGE!!
SCF Error SCF Error SCF Error SCF Error SCF Error SCF Error SCF Error SCF Error

Error termination via Lnk1e in /gpfs1/share/apps/g16/AVX/g16/l801.exe at Tue May  7 22:59:46 2019.
Job cpu time:    0 days 22 hours  0 minutes 44.2 seconds.
Elapsed time:    0 days  1 hours 22 minutes 35.9 seconds.
File lengths (MBytes):  RWF= 384 Int=    0 D2E=    0 Chk= 129 Scr=    1

请问下该问题怎样处理，谢谢！

作者
Author: sobereva 时间: 2019-5-8 09:16
本质上是502错误，只不过G16 B.01碰到SCF不收敛貌似不报错而已。仔细看此文
解决SCF不收敛问题的方法
http://sobereva.com/61

SCF没达到默认收敛限的情况下TDDFT、梯度都是没法算的

作者
Author: HERO 时间: 2019-5-8 09:33

sobereva 发表于 2019-5-8 09:16
本质上是502错误，只不过G16 B.01碰到SCF不收敛貌似不报错而已。仔细看此文
解决SCF不收敛问题的方法
htt ...

谢谢sob神数据处理中

作者
Author: 小神奇 时间: 2022-3-16 10:19
请问您的这一问题最后是如何解决的，我也遇到了同样的问题

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