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rainyxiao新蟲(chóng) (小有名氣)
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[求助]
g09 No pseudopotential on this center? 已查過(guò)相關(guān)文獻(xiàn)
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輸入文件如下： %mem=6GB %nproc=8 %chk=CuCL4.chk # opt b3lyp/gen pseudo=read geom=connectivity CuCl4 0 2 Cu -3.43971614 0.65602836 0.00000000 Cl -2.71974085 -1.38044791 0.00000000 Cl -2.71970368 1.67425274 -1.76363294 Cl -5.59971614 0.65605497 0.00000000 Cl -2.71970368 1.67425274 1.76363294 1 2 1.0 3 1.0 4 1.0 5 1.0 2 3 4 5 Cl 0 6-31g **** Cu 0 lanl2dz **** Cu 0 lanl2dz 輸出文件： Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 29 19 D and up 1 511.9951763 -10.00000000 0.00000000 2 93.2801074 -72.55482820 0.00000000 2 23.2206669 -12.74502310 0.00000000 S - D 0 173.1180854 3.00000000 0.00000000 1 185.2419886 23.83518250 0.00000000 2 73.1517847 473.89304880 0.00000000 2 14.6884157 157.63458230 0.00000000 P - D 0 100.7191369 5.00000000 0.00000000 1 130.8345665 6.49909360 0.00000000 2 53.8683720 351.46053950 0.00000000 2 14.0989469 85.50160360 0.00000000 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. ====================================================================================================== 命令時(shí)顯示： Error: illegal instruction, illegal opcode rax ffffffffffffffff, rbx 0000000000000008, rcx 0000000000000001 rdx 0000002a9558b188, rsp 0000007fbfe13e10, rbp 0000007fbfe13e10 rsi 0000002a9558b188, rdi ffffffffffffffff, r8 0000002a9558b190 r9 0000002a9558b190, r10 0000002a9558b190, r11 0000000000000008 r12 0000000000000009, r13 0000000000000009, r14 0000002a9558b500 r15 0000002a9558b0f8 --- traceback not available 網(wǎng)上有人說(shuō)空行問(wèn)題，我試過(guò)空了一行，兩行，三行，都不行... 然后我也把隱藏空格的去掉了，但還是不行 請(qǐng)問(wèn)誰(shuí)知道怎么解決這個(gè)問(wèn)題？謝謝啦 |
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- 【求助】請(qǐng)各位大俠看看這個(gè)gaussian為啥不能運(yùn)行
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hairan
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【答案】應(yīng)助回帖
★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
gkf高: 金幣+4 2013-10-27 20:50:57
感謝參與，應(yīng)助指數(shù) +1
gkf高: 金幣+4 2013-10-27 20:50:57
|
No pseudopotential on this center 這句話不是出錯(cuò)信息，你的體系只有Cu需要贗勢(shì)，另外幾個(gè)原子都是Cl，使用6-31G是沒(méi)有贗勢(shì)的。 當(dāng)前出錯(cuò)信息貌似Gaussian軟件之外的問(wèn)題導(dǎo)致的，比如硬盤滿了或者你系統(tǒng)中有什么進(jìn)程把Gaussian軟件給誤殺了。 還有，你的電荷和自旋多重度好像設(shè)置的不對(duì)。 如果是2價(jià)銅，上了四個(gè)Cl離子后應(yīng)該是-2價(jià)，那么應(yīng)該是-2 2 如果是1價(jià)銅，上了四個(gè)Cl離子后應(yīng)該是-3價(jià)，那么應(yīng)該是-3 1 |
2樓2013-10-26 23:44:36
rainyxiao
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3樓2013-10-27 09:24:23
hairan
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4樓2013-10-27 12:38:40
槍下游魂
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5樓2013-10-28 08:13:47
yypcnbe
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6樓2013-10-28 09:21:40
rainyxiao
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我就是想打算試試運(yùn)行，所以隨便寫了個(gè)分子。 直接用B3LYP/6-31G計(jì)算CuCl4，也不行，太奇怪了。 輸入文件： # opt B3LYP/6-31G CuCl4 -2 2 Cu -3.43971614 0.65602836 0.00000000 Cl -2.71974085 -1.38044791 0.00000000 Cl -2.71970368 1.67425274 -1.76363294 Cl -5.59971614 0.65605497 0.00000000 Cl -2.71970368 1.67425274 1.76363294 輸出文件： ~Entering Gaussian System, Link 0=g09 Input=CuCl4-2.com Output=CuCl4-2.log Initial command: /home/msi/g09//g09/l1.exe /home/msi/g09//g09/scratch/Gau-19298.inp -scrdir=/home/msi/g09//g09 /scratch/ Entering Link 1 = /home/msi/g09//g09/l1.exe PID= 19299. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 28-Oct-2013 ****************************************** ----------------- # opt B3LYP/6-31G ----------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- CuCl4 ----- Charge = -2 Multiplicity = 2 Symbolic Z-Matrix: Cu -3.43972 0.65603 0. Cl -2.71974 -1.38045 0. Cl -2.7197 1.67425 -1.76363 Cl -5.59972 0.65605 0. Cl -2.7197 1.67425 1.76363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.16 estimate D2E/DX2 ! ! R2 R(1,3) 2.16 estimate D2E/DX2 ! ! R3 R(1,4) 2.16 estimate D2E/DX2 ! ! R4 R(1,5) 2.16 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4713 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -3.439716 0.656028 0.000000 2 17 0 -2.719741 -1.380448 0.000000 3 17 0 -2.719704 1.674253 -1.763633 4 17 0 -5.599716 0.656055 0.000000 5 17 0 -2.719704 1.674253 1.763633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cl 2.160000 0.000000 3 Cl 2.160000 3.527265 0.000000 4 Cl 2.160000 3.527265 3.527265 0.000000 5 Cl 2.160000 3.527265 3.527266 3.527265 0.000000 Fill: no match for NOp= 2 IAt= 2 RMin= 3.55D+00 Fill: no match for NOp= 2 IAt= 3 RMin= 3.35D+00 Fill: no match for NOp= 2 IAt= 4 RMin= 3.36D+00 Fill: no match for NOp= 2 IAt= 5 RMin= 3.12D+00 Error permuting atoms in Fill, NOp= 2 RMinMx= 3.55D+00 LPerm: 1 0 0 0 0 Symmetry turned off: Internal error in symmetry package. Rotational constants (GHZ): 1.1616082 1.1616081 1.1616076 Standard basis: 6-31G (6D, 7F) 難不成真的是被其他給殺了？還是因?yàn)闄?quán)限問(wèn)題？我不是用root用戶裝的。 ~ ~ |
7樓2013-10-28 10:21:50
槍下游魂
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8樓2013-10-28 11:32:47
hairan
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【答案】應(yīng)助回帖
★ ★
gkf高: 金幣+2 2013-10-29 20:45:57
gkf高: 金幣+2 2013-10-29 20:45:57
|
你的例子我的也能順利算完，估計(jì)問(wèn)題還是出在你的機(jī)器上。不是Gaussian軟件本身或者輸入文件格式的問(wèn)題。 1|1|UNPC-WUYANBO_PC|FOpt|UB3LYP|6-31G|Cl4Cu1(2-,2)|WYB|28-Oct-2013|0|| # opt b3lyp/6-31g geom=connectivity||CuCl4||-2,2|Cu,-3.4393094555,0.65 91544284,0.0000824252|Cl,-2.3378775909,-1.4675494487,-0.0008349526|Cl, -2.8042390058,1.5518488038,-2.1269349934|Cl,-5.8113171029,0.9870537659 ,-0.0008228936|Cl,-2.8058373349,1.5496333507,2.1285104143||Version=IA3 2W-G09RevA.02|HF=-3481.2465924|S2=0.750821|S2-1=0.|S2A=0.75|RMSD=3.360 e-009|RMSF=1.268e-005|Dipole=0.0029398,0.0107439,0.0001846|Quadrupole= -55.3604592,29.484861,25.8755982,20.7546609,0.0022807,0.0044627|PG=C01 [X(Cl4Cu1)]||@ |
9樓2013-10-28 17:20:38
chuchu6816
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10樓2013-10-29 17:28:01
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