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lvhaijun

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注册: 2006-08-19
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专业: 有机分子功能材料化学

[交流] 求助： There are 190 occupied orbitals but only 20 basis functions!

求助，我在计算酞菁钴是刚开始将电荷设置为0，自旋多重度设置为2，计算出现charge is impossible 然后我就将电荷数改为1，自旋多重度改为2，计算的时候总是
Convergence failure -- run terminated.
下面是我的gif和out
%Chk=CoTCPc.chk
# UB3LYP/SDD Opt Test

[No Title]

1 3
C  0       14.4051       0.5641       -0.0440
C  0       14.3575       -0.8510       -0.0153
C  0       12.9469       -1.2150       0.0053
N  0       12.1498       -0.0662       -0.0094
C  0       13.0202       1.0254       -0.0361
C  0       9.5570       4.2839       0.0404
C  0       10.9724       4.2363       0.0130
C  0       11.3366       2.8257       -0.0119
N  0       10.1876       2.0292       -0.0010
C  0       9.0958       2.8988       0.0284
C  0       12.6447       2.3612       -0.0388
C  0       5.8374       -0.5642       -0.0438
C  0       5.8850       0.8510       -0.0178
C  0       7.2956       1.2151       0.0026
N  0       8.0926       0.0662       -0.0097
C  0       7.2223       -1.0254       -0.0346
C  0       7.7602       2.5232       0.0287
C  0       10.6855       -4.2838       0.0420
C  0       9.2701       -4.2362       0.0156
C  0       8.9060       -2.8255       -0.0091
N  0       10.0550       -2.0290       0.0017
C  0       11.1468       -2.8988       0.0298
C  0       12.4824       -2.5231       0.0313
C  0       7.5979       -2.3611       -0.0355
C  0       4.6117       -1.2484       -0.0695
C  0       3.4295       -0.4847       -0.0695
C  0       3.4766       0.9399       -0.0440
C  0       4.6995       1.6157       -0.0178
C  0       8.8728       5.5094       0.0708
C  0       9.6368       6.6915       0.0736
C  0       11.0612       6.6445       0.0467
C  0       11.7373       5.4217       0.0160
C  0       11.3697       -5.5093       0.0716
C  0       10.6058       -6.6915       0.0736
C  0       9.1812       -6.6444       0.0474
C  0       8.5052       -5.4216       0.0185
C  0       15.6308       1.2483       -0.0707
C  0       16.8130       0.4846       -0.0689
C  0       16.7659       -0.9399       -0.0405
C  0       15.5430       -1.6157       -0.0135
C  0       8.9920       8.0261       0.1055
O  0       9.5835       9.1211       0.1082
O  0       7.6005       7.9583       0.1318
C  0       2.0950       -1.1296       -0.0961
O  0       1.0000       -0.5377       -0.0986
O  0       2.1621       -2.5208       -0.1227
C  0       11.2508       -8.0259       0.1038
O  0       10.6593       -9.1210       0.1055
O  0       12.6422       -7.9585       0.1266
C  0       18.1476       1.1293       -0.0968
O  0       19.2424       0.5371       -0.0995
O  0       18.0808       2.5205       -0.1237
H  0       13.4376       3.1020       -0.0547
H  0       7.0190       3.3159       0.0440
H  0       13.2235       -3.3158       0.0477
H  0       6.8050       -3.1020       -0.0497
H  0       4.5463       -2.3307       -0.0894
H  0       2.5359       1.4825       -0.0458
H  0       4.7227       2.7016       0.0013
H  0       7.7905       5.5752       0.0927
H  0       11.6040       7.5850       0.0505
H  0       12.8231       5.3986       -0.0046
H  0       12.4520       -5.5750       0.0924
H  0       8.6385       -7.5850       0.0507
H  0       7.4194       -5.3986       -0.0014
H  0       15.6962       2.3307       -0.0930
H  0       17.7066       -1.4824       -0.0407
H  0       15.5198       -2.7015       0.0078
H  0       7.2176       8.8641       0.1522
H  0       1.2561       -2.9034       -0.1414
H  0       13.0249       -8.8644       0.1448
H  0       18.9869       2.9028       -0.1433
Co  0       10.1269       -0.0029       -1.5241

Restarting incremental Fock formation.
Matrix for removal  1 Erem= -2439.86478729572    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal  2 Erem= -2472.85146686840    Crem= 0.000D+00
Matrix for removal  1 Erem= -2498.83934372830    Crem= 0.000D+00
Matrix for removal  1 Erem= -2499.60840549244    Crem= 0.000D+00
Matrix for removal  1 Erem= -2501.54223646881    Crem= 0.000D+00
Matrix for removal  1 Erem= -2501.97066337745    Crem= 0.000D+00
Restarting incremental Fock formation.
Density matrix is not changing but DIIS error= 8.19D-06 CofLast= 3.13D-01.
The SCF is confused.
Error termination via Lnk1e in C:\G03W\l502.exe at Tue Oct 14 16:24:23 2008.
Job cpu time:  1 days  6 hours 50 minutes 11.0 seconds.
File lengths (MBytes):  RWF= 369 Int=    0 D2E=    0 Chk=    31 Scr=    1

我中间换用了LanL2DZ和混合基组都不行，用了nosymm和scf=qc还有iop（5、13）都不行，都显示的Convergence failure -- run terminated.

请问是不是我的构型有问题》？还是设置的不对？谢谢

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