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【求助】关于gaussian量化计算的问题？有效日期至2009年1月30日
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大家好，最近在进行gaussian量化计算。我是这样设计的： %Chk=F-H46.chk # RB3LYP/6-31+G(d) MASSAGE SCRF=DIPOLE F-H46 0 1 9 0 1.383802 -0.000001 -0.000002 1 0 0.351742 0.000035 0.000074 7 0 -1.162377 0.000002 0.000003 1 0 -1.556491 -0.285413 0.898057 1 0 -1.556457 0.920454 -0.201905 1 0 -1.556376 -0.635083 -0.696225 1 Nuc 0.0 2 Nuc 0.0 2.99 78.39 但是就是算不过去。它的输出文件（out文件）是 Entering Link 1 = C:\G03W\l1.exe PID= 3400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 02-Dec-2008 ********************************************* %Chk=F-H46.chk Default route: MaxDisk=2000MB -------------------------------------- # RB3LYP/6-31+G(d) MASSAGE SCRF=DIPOLE -------------------------------------- Warning! SCF SP cutoffs with diffuse functions may be unreliable. Consider SCF=Tight 1/38=1,46=1/1; 2/15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,10=10,11=2,16=1,25=1,30=1,70=4101,72=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ----- F-H46 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 9 0 1.3838 0. 0. 1 0 0.35174 0.00004 0.00007 7 0 -1.16238 0. 0. 1 0 -1.55649 -0.28541 0.89806 1 0 -1.55646 0.92045 -0.20191 1 0 -1.55638 -0.63508 -0.69623 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 1.383802 -0.000001 -0.000002 2 1 0 0.351742 0.000035 0.000074 3 7 0 -1.162377 0.000002 0.000003 4 1 0 -1.556491 -0.285413 0.898057 5 1 0 -1.556457 0.920454 -0.201905 6 1 0 -1.556376 -0.635083 -0.696225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 H 1.032060 0.000000 3 N 2.546179 1.514119 0.000000 4 H 3.087603 2.128193 1.021415 0.000000 5 H 3.087576 2.128189 1.021419 1.632186 0.000000 6 H 3.087507 2.128173 1.021421 1.632178 1.632191 6 6 H 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry FH4N Framework group C1[X(FH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 188.2319306 7.9932238 7.9932206 Standard basis: 6-31+G(d) (6D, 7F) The nuclear charge for atom 1 has been changed to Z= 0 0.000000 The nuclear charge for atom 2 has been changed to Z= 0 0.000000 WANTED AN INTEGER AS INPUT. FOUND A FLOATING POINT NUMBER AS INPUT. 2.99 78.39 ? Error termination via Lnk1e in C:\G03W\l301.exe at Tue Dec 02 15:22:39 2008. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 注意上边它说Error termination via Lnk1e in C:\G03W\l301.exe。真弄不明白是怎么回事？就是算不过去，有哪位高手知道呀，请帮帮忙！！ [ Last edited by erylingjet on 2008-12-2 at 20:21 ] |
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不知道你为什么采用 MASSAGE 这个关键词。你的MASSAGE输入信息我觉得可能出现问题了。如果你只是想把1和2两个原子去掉，不必用 1 Nuc 0.0 2 Nuc 0.0 这两个输入因该是说把1和2号原子的核电荷数变成0 和0 。没有必要这么做。可以直接在输入行将其删除。 我测试了这个文件，过不去。但是改成 1 Nuc 8 2 Nuc 6 还是可以算的，这个就是将1和2号分别换成氧原子和碳原子，（用gv看的话，还是F和H，看看输出文件最后给出的结构，就明白了） 这个关键词已经很少用了。如果只是学着玩的话，倒也无妨。 |
6楼2008-12-05 09:47:36
