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rainyxiao新虫 (小有名气)
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[求助]
g09 No pseudopotential on this center? 已查过相关文献
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输入文件如下： %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 输出文件： 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. ====================================================================================================== 命令时显示： 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 网上有人说空行问题，我试过空了一行，两行，三行，都不行... 然后我也把隐藏空格的去掉了，但还是不行 请问谁知道怎么解决这个问题？谢谢啦 |
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» 本主题相关价值贴推荐，对您同样有帮助:
- 【求助】请各位大侠看看这个gaussian为啥不能运行
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hairan
木虫 (著名写手)
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【答案】应助回帖
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感谢参与，应助指数 +1
gkf高: 金币+4 2013-10-27 20:50:57
感谢参与，应助指数 +1
gkf高: 金币+4 2013-10-27 20:50:57
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No pseudopotential on this center 这句话不是出错信息，你的体系只有Cu需要赝势，另外几个原子都是Cl，使用6-31G是没有赝势的。 当前出错信息貌似Gaussian软件之外的问题导致的，比如硬盘满了或者你系统中有什么进程把Gaussian软件给误杀了。 还有，你的电荷和自旋多重度好像设置的不对。 如果是2价铜，上了四个Cl离子后应该是-2价，那么应该是-2 2 如果是1价铜，上了四个Cl离子后应该是-3价，那么应该是-3 1 |
2楼2013-10-26 23:44:36
rainyxiao
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3楼2013-10-27 09:24:23
hairan
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4楼2013-10-27 12:38:40
枪下游魂
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5楼2013-10-28 08:13:47
yypcnbe
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6楼2013-10-28 09:21:40
rainyxiao
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我就是想打算试试运行，所以随便写了个分子。 直接用B3LYP/6-31G计算CuCl4，也不行，太奇怪了。 输入文件： # 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 输出文件： ~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) 难不成真的是被其他给杀了？还是因为权限问题？我不是用root用户装的。 ~ ~ |
7楼2013-10-28 10:21:50
枪下游魂
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8楼2013-10-28 11:32:47
hairan
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【答案】应助回帖
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gkf高: 金币+2 2013-10-29 20:45:57
gkf高: 金币+2 2013-10-29 20:45:57
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你的例子我的也能顺利算完，估计问题还是出在你的机器上。不是Gaussian软件本身或者输入文件格式的问题。 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楼2013-10-28 17:20:38
chuchu6816
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10楼2013-10-29 17:28:01