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tiechong

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专业: 无机药物化学
管辖: 量子化学

[交流] 【求助】NMR时Restarting incremental Fock formation 已有2人参与

计算,6-31G*下很快正常结束,但是加了弥散函数后就不收敛,不停地Restarting incremental Fock formation

No special actions if energy rises.
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) =  -3491.83858095    A.U. after  129 cycles
         Convg  = 0.1426D-06          -V/T =  2.0073
Convergence failure -- run terminated.
Error termination via Lnk1e in /usr/local/gaussian/g09/l502.exe at Tue Jun 22 19:56:26 2010.
Job cpu time:  1 days 18 hours 48 minutes 16.7 seconds.
File lengths (MBytes):  RWF= 779 Int=    0 D2E=    0 Chk=    22 Scr=    1

[ Last edited by tiechong on 2010-6-23 at 22:42 ]

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