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helitrope新蟲 (小有名氣)
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[求助]
自定義機(jī)組發(fā)生錯(cuò)誤
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各位前輩,我優(yōu)化一個(gè)銅離子-氨基酸配位i復(fù)合物,銅離子用的基組是從文獻(xiàn)中得來的,其它用的是6-31g*。在優(yōu)化了大約30步后,發(fā)生錯(cuò)誤程序中斷。我查看了一下輸出文件,結(jié)果發(fā)現(xiàn)銅離子和氮原子靠的非常近,幾乎貼在一起了。下邊是我的輸入文件,請(qǐng)各位前輩幫我看看問題處在哪兒,非常感謝。 %chk=I.chk %mem=500Mb %nproc=4 #p b3lyp/gen geom=connectivity pop=readradii opt I.pdb 2 2 N C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 H 1 B4 2 A3 3 D2 H 2 B5 1 A4 3 D3 N 3 B6 2 A5 1 D4 C 7 B7 3 A6 2 D5 H 7 B8 3 A7 2 D6 H 8 B9 7 A8 3 D7 C 1 B10 2 A9 3 D8 N 11 B11 1 A10 2 D9 C 11 B12 1 A11 2 D10 C 12 B13 11 A12 1 D11 N 14 B14 12 A13 11 D12 H 13 B15 11 A14 1 D13 H 14 B16 12 A15 11 D14 H 15 B17 14 A16 12 D15 C 4 B18 3 A17 2 D16 N 19 B19 4 A18 3 D17 C 19 B20 4 A19 3 D18 C 20 B21 19 A20 4 D19 N 22 B22 20 A21 19 D20 H 20 B23 19 A22 4 D21 H 21 B24 19 A23 4 D22 H 22 B25 20 A24 19 D23 H 2 B26 1 A25 3 D24 H 1 B27 2 A26 3 D25 H 8 B28 7 A27 3 D26 H 8 B29 7 A28 3 D27 H 11 B30 1 A29 2 D28 H 19 B31 4 A30 3 D29 Cu 23 B32 22 A31 20 D30 B1 1.48810368 B2 1.52576565 B3 1.26702831 B4 1.02357087 B5 1.09553765 B6 1.31838259 B7 1.47050377 B8 1.01511141 B9 1.09216074 B10 3.42265632 B11 1.38878170 B12 1.36661218 B13 1.33452247 B14 1.34571523 B15 1.07949555 B16 1.08033113 B17 1.01431398 B18 4.38478388 B19 1.37991701 B20 1.36481773 B21 1.34371684 B22 1.33525399 B23 1.01374327 B24 1.07734146 B25 1.07923437 B26 1.09442993 B27 1.02086433 B28 1.09325094 B29 1.08838940 B30 1.08006694 B31 1.07919635 B32 1.93960223 A1 108.02876351 A2 118.15353845 A3 109.60527644 A4 108.55667292 A5 118.70292811 A6 125.42439509 A7 117.81021960 A8 108.97186001 A9 149.05946055 A10 60.96575137 A11 149.82902206 A12 106.56732893 A13 109.79014430 A14 131.83895041 A15 126.26142539 A16 125.33447880 A17 161.47076094 A18 104.58680040 A19 4.10785267 A20 108.85138441 A21 109.70989699 A22 125.76545975 A23 129.47631889 A24 124.06503162 A25 111.99589422 A26 109.75199645 A27 109.77401221 A28 108.94153767 A29 68.84634145 A30 132.88585539 A31 126.91168185 D1 19.03596508 D2 95.17080564 D3 117.14671459 D4 -163.10930895 D5 -176.18785259 D6 3.56193771 D7 129.76126397 D8 -89.94239553 D9 56.13204587 D10 -21.66534963 D11 -148.92034889 D12 0.31260592 D13 -115.53218157 D14 -179.53261351 D15 179.29979915 D16 -110.09997839 D17 108.14126386 D18 -144.38908061 D19 4.16446495 D20 -0.24957123 D21 -175.29481345 D22 106.09269185 D23 -179.95763306 D24 -124.03446136 D25 -149.10061505 D26 -110.27211359 D27 10.14164800 D28 -152.99748548 D29 -67.28421968 D30 -176.45814567 1 2 1.0 5 1.0 28 1.0 2 3 1.0 6 1.0 27 1.0 3 4 2.0 7 2.0 4 5 6 7 8 1.0 9 1.0 8 10 1.0 29 1.0 30 1.0 9 10 11 12 1.0 13 2.0 31 1.0 12 14 1.5 33 1.0 13 15 1.5 16 1.0 14 15 1.5 17 1.0 15 18 1.0 16 17 18 19 20 1.5 21 2.0 32 1.0 20 22 1.5 24 1.0 21 23 1.0 25 1.0 22 23 1.5 26 1.0 23 33 1.0 24 25 26 27 28 29 30 31 32 33 C H O N 0 6-31G* **** Cu 0 s 6 1.00 441087.2507 -2.18E-04 66112.02119 -1.69E-03 15047.01143 -8.81E-03 4263.427308 -3.60E-02 1396.38158 -0.117429705 511.9605579 -0.288442674 S 2 1.00 203.4542695 -0.426788989 82.79233703 -0.330441285 S 1 1.00 20.85428563 1 S 1 1.00 9.041067958 1 S 1 1.00 2.751813517 1 S 1 1.00 1.043485652 1 S 1 1.00 0.111722924 1 S 1 1.00 4.10E-02 1 P 3 1.00 2530.096567 1.91E-03 600.0979295 1.58E-02 194.0820448 7.63E-02 P 3 1.00 73.67182138 0.238814523 30.44736969 0.449800159 13.12271488 0.393376824 P 1 1.00 5.521483997 1 P 1 1.00 2.145792213 P 1 1.00 0.767974887 1 P 1 1.00 0.174 1 D 3 1.00 47.3137437 3.24E-02 13.15468845 0.168227065 4.366288575 0.384944296 D 1 1.00 1.412206594 1 D 1 1.00 0.38840713 1 D 1 1.00 0.132 1 F 1 1.00 0.39 1 cu 2.0 |
木蟲 (正式寫手)

新蟲 (小有名氣)
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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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 282967 words used for storage of precomputed grid. IEnd= 562293 IEndB= 562293 NGot= 65536000 MDV= 65064604 LenX= 65064604 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -1068.61378453706 DIIS: error= 2.03D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1068.61378453706 IErMin= 1 ErrMin= 2.03D-01 ErrMax= 2.03D-01 EMaxC= 1.00D-01 BMatC= 1.29D+02 BMatP= 1.29D+02 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.42D+00 MaxDP=1.87D+02 OVMax= 0.00D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Cycle 2 Pass 1 IDiag 1: Spurious integrated density or basis function: NE= 147 NElCor= 0 El error=3.17D+02 rel=2.13D+00 Tolerance=1.00D-03 Shell 43 absolute error=1.10D-04 Tolerance=1.20D-02 Shell 47 signed error=9.28D-05 Tolerance=1.00D-01 Inaccurate quadrature in CalDSu. Error termination via Lnk1e in /home/xiao/gaussian03/g03/l502.exe at Sat Feb 11 00:16:10 2012. Job cpu time: 1 days 0 hours 38 minutes 30.7 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 20 Scr= 1 |
新蟲 (小有名氣)
鐵桿木蟲 (正式寫手)
新蟲 (小有名氣)
送鮮花一朵 |
您好,非常感謝您的回復(fù),我重新改了一下,您看這樣合理嗎? C H O N 0 6-31G* **** Cu 0 s 6 1.00 441087.2507 -2.18E-04 66112.02119 -1.69E-03 15047.01143 -8.81E-03 4263.427308 -3.60E-02 1396.38158 -0.117429705 511.9605579 -0.288442674 S 2 1.00 203.4542695 -0.426788989 82.79233703 -0.330441285 S 1 1.00 20.85428563 1 S 1 1.00 9.041067958 1 S 1 1.00 2.751813517 1 S 1 1.00 1.043485652 1 S 1 1.00 0.111722924 1 S 1 1.00 4.10E-02 1 P 3 1.00 2530.096567 1.91E-03 600.0979295 1.58E-02 194.0820448 7.63E-02 P 3 1.00 73.67182138 0.238814523 30.44736969 0.449800159 13.12271488 0.393376824 P 1 1.00 5.521483997 1 P 1 1.00 2.145792213 P 1 1.00 0.767974887 1 P 1 1.00 0.174 1 D 3 1.00 47.3137437 3.24E-02 13.15468845 0.168227065 4.366288575 0.384944296 D 1 1.00 1.412206594 1 D 1 1.00 0.38840713 1 D 1 1.00 0.132 1 F 1 1.00 0.39 1 **** cu 2.0 |
木蟲 (正式寫手)
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問題是他這個(gè)能算,是502錯(cuò)誤,而不是401錯(cuò)誤,說明他的輸入應(yīng)該沒有問題,google了一下,你可以看看這兩個(gè)相關(guān)的 http://www.ccl.net/chemistry/res ... .001-dir/index.html http://blog.sina.com.cn/s/blog_4b75041a010005u2.html 第一個(gè)貼到下面, it sounds like your integration grid for the DFT calculation is not fine-grained enough. If you receive this error message in the first few SCF steps you can use > scf(NoVarAcc) This prevents G03 from using looser integral-accuracy for the first SCF steps. If the integrals are still not accurate enough you could try > integral(ultrafine) 第二個(gè)提到增加積分網(wǎng)格,所以,你試試scf=NoVarAcc或者int=ultrafine吧 |

新蟲 (小有名氣)
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