24小时热门版块排行榜

返回列表

当前主题已经存档。

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

alexwpch

木虫 (正式写手)

应助: 15 (小学生)
金币: 2566.2
散金: 134
红花: 3
帖子: 451
在线: 705.4小时
虫号: 672273
注册: 2008-12-11
性别: GG
专业: 应用有机化学

[交流] 【求助】Gaussian出错~求解决方法~

最后文件如下：
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    2 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did    4 forward-backward iterations
EnCoef did    9 forward-backward iterations
EnCoef did    2 forward-backward iterations
EnCoef did    4 forward-backward iterations
EnCoef did    2 forward-backward iterations
EnCoef did    9 forward-backward iterations
EnCoef did    6 forward-backward iterations
EnCoef did    6 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
Restarting incremental Fock formation.
EnCoef did 100 forward-backward iterations
Matrix for removal  3 Erem= -1716.46305981554    Crem= 0.000D+00
EnCoef did    3 forward-backward iterations
Matrix for removal  4 Erem= -1747.63044995977    Crem= 0.000D+00
EnCoef did    2 forward-backward iterations
Matrix for removal  4 Erem= -1748.81967161364    Crem= 0.000D+00
EnCoef did    4 forward-backward iterations
Matrix for removal  3 Erem= -1749.18820489650    Crem= 0.000D+00
EnCoef did    4 forward-backward iterations
Matrix for removal  4 Erem= -1751.40483472813    Crem= 0.000D+00
EnCoef did 100 forward-backward iterations
Matrix for removal  4 Erem= -1752.54609712537    Crem= 0.000D+00
Matrix for removal 11 Erem= -1753.86016643702    Crem= 0.000D+00
Matrix for removal  5 Erem= -1754.07402768342    Crem= 0.000D+00
EnCoef did    2 forward-backward iterations
Matrix for removal  2 Erem= -1754.13432646484    Crem= 0.000D+00
Matrix for removal  3 Erem= -1754.63257777462    Crem= 0.000D+00
Matrix for removal  1 Erem= -1754.79784500535    Crem= 0.000D+00
Matrix for removal  2 Erem= -1755.49452604668    Crem= 0.000D+00
Matrix for removal  2 Erem= -1755.58452134308    Crem= 0.000D+00
Matrix for removal  1 Erem= -1755.60139143207    Crem= 0.000D+00
Matrix for removal  5 Erem= -1755.64364135480    Crem= 0.000D+00
Matrix for removal  1 Erem= -1755.76194806913    Crem= 0.000D+00
Matrix for removal  3 Erem= -1755.85231442950    Crem= 0.000D+00
Matrix for removal  2 Erem= -1756.12118974587    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal  1 Erem= -1756.18442980387    Crem= 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(RB+HF-LYP) =  -1756.34603425    A.U. after  129 cycles
         Convg  = 0.3866D-05          -V/T =  2.0044
         S**2 = 0.0000
Convergence failure -- run terminated.
Error termination via Lnk1e in C:\G03W\l502.exe at Thu Jul 09 07:45:45 2009.
Job cpu time:  2 days 20 hours 15 minutes 35.0 seconds.
File lengths (MBytes):  RWF= 260 Int=    0 D2E=    0 Chk=    11 Scr=    1
————————————————————————————————————
说是不收敛，请问如何修改，谢谢
Route Section 为 B3LYP／6—311++G** opt freq

回复此楼