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nxf_2008

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注册: 2008-04-29
性别: MM
专业: 理论化学计算

[交流] 【求助】做吸收光谱时收敛失败

如题我做吸收光谱时计算因不收敛失败。命令是：
%Mem=600mb
%nosave
#N b3lyp/6-31+G(d) TD(direct,Singlets,nstates=10)
输出结果是：
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.
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(RB+HF-LYP) =  -1148.25114719    A.U. after  129 cycles
         Convg  = 0.2875D-06          -V/T =  2.0096
         S**2 = 0.0000
Convergence failure -- run terminated.
Error termination via Lnk1e in l502.exe at Sat Sep 03 02:50:02 2005.
Job cpu time:  1 days  4 hours  6 minutes 50.0 seconds.
File lengths (MBytes):  RWF= 187 Int=    0 D2E=    0 Chk=    8 Scr=    1

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