| 查看: 1964 | 回复: 15 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[求助]
在接赝势原子优化后计算拉曼频率出现错误 刚运行就死 已有2人参与
|
|||
|
Entering Link 1 = E:\gs09\G09W\l1.exe PID= 10912. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: IA32W-G09RevD.01 24-Apr-2013 10-Apr-2015 ****************************************** %chk=E:\yb\shamingdan\3ag\3ag.chk ------------------------------------------------------------------- # b3lyp/gen guess=read geom=check extrabasis pseudo=read freq=raman ------------------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/12=2,40=1/2; 3/5=7,10=1,11=2,14=-4,16=1,17=8,25=1,30=1,71=2,74=-5,116=-2,140=1/1,2,3; 4/5=1/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --- 0 2 --- Wanted an integer as input. Found a string as input. 4ag pl ? Error termination via Lnk1e in E:\gs09\G09W\l101.exe at Fri Apr 10 12:12:28 2015. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 19 Scr= 1 请详细解释下，谢谢了 辛苦各位前辈老师了 |
回复此楼» 本帖已获得的红花（最新10朵）
» 猜你喜欢
博士生招生, 材料模拟方向，University of South Carolina
已经有3人回复
-
面上再次挂了，太难了，躺也躺不了，倦也卷不过，小学校之殇！
已经有37人回复
-
物理化学论文润色/翻译怎么收费?
已经有87人回复
-
博士生招生, 材料模拟方向，University of South Carolina
已经有1人回复
-
Tc数据拟合
已经有1人回复
-
韩国釜山大学储能电池与功能材料实验室诚招博后（电池/电化学/器件制备/MOF合成）
已经有187人回复
-
祈福！
已经有79人回复
-
散金求好运
已经有315人回复
-
博士生招生, 材料模拟方向，University of South Carolina
已经有0人回复
-
Postdoc position, materials simulations/machine learning, U. of South Carolina
已经有0人回复
-
祈福青基
已经有34人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- VASP计算金刚石 E-V关系后Origin拟合出问题
已经有29人回复
- pwscf 拉曼光谱计算只能用LDA的PZ
已经有10人回复
- castep计算Fe2O3声子谱失败，原因求教~~
已经有10人回复
- 【求助】pwscf 赝势选择
已经有6人回复
- 【原创】第一原理计算的一些心得
已经有160人回复
- 【求助】ph.x计算振动频率的问题
已经有15人回复
- 【其他】免费软件学习资料大征集（abinit, pwscf, lammps, CPMD, XMD 等等免费软件）
已经有21人回复
送红花一朵 |
%chk=E:\yb\fensaiqin\1ag\1ag pl.chk -------------------------------------------------------------------- #p b3lyp/Gen geom=check guess=read ExtraBasis Pseudo=Read freq=raman -------------------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/12=2,40=1/2; 3/5=7,10=1,11=2,14=-4,16=1,17=8,25=1,30=1,71=2,74=-5,116=-2,140=1/1,2,3; 4/5=1/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Tue Apr 14 10:35:28 2015, MaxMem= 0 cpu: 0.0 (Enter E:\gs09\G09W\l101.exe) ------ 1ag pl ------ Structure from the checkpoint file: "E:\yb\fensaiqin\1ag\1ag pl.chk" FileIO operation on non-existent file. FileIO: IOper= 2 IFilNo(1)=-20997 Len= 10 IPos= 0 Q= 2289692 dumping /fiocom/, unit = 1 NFiles = 14 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 622080 FType=2 FMxFil=10000 Number 0 501 502 598 989 991 Base 96256 23552 41472 44032 24576 37888 End 622080 24552 43525 44035 37076 41169 End1 622080 24576 44032 44544 37376 41472 Wr Pntr 96256 23552 41524 44032 24576 37888 Rd Pntr 96256 23552 41472 44032 24576 41169 Length 525824 1000 2053 3 12500 3281 Number 992 993 994 995 996 997 Base 37376 23040 20480 22528 21504 22016 End 37381 23140 20510 22538 21604 22072 End1 37888 23552 20992 23040 22016 22528 Wr Pntr 37376 23040 20480 22528 21504 22016 Rd Pntr 37381 23140 20510 22538 21604 22072 Length 5 100 30 10 100 56 Number 998 999 Base 20992 44544 End 21192 95796 End1 21504 96256 Wr Pntr 20992 44544 Rd Pntr 21192 45796 Length 200 51252 dumping /fiocom/, unit = 2 NFiles = 1 SizExt = 0 WInBlk = 512 defal = F LstWrd = 67072 FType=2 FMxFil=10000 Number 0 Base 20480 End 67072 End1 67072 Wr Pntr 20480 Rd Pntr 20480 Length 46592 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 67072 FType=2 FMxFil=10000 Number 0 Base 20480 End 67072 End1 67072 Wr Pntr 20480 Rd Pntr 20480 Length 46592 Error termination in NtrErr: NtrErr Called from FileIO. 我按照您的指点还是不行，这上面的是错误 |
10楼2015-04-14 10:37:32
2楼2015-04-10 23:11:35
3楼2015-04-12 19:24:48
枪下游魂
木虫 (著名写手)
- 应助: 718 (博后)
- 金币: 8336.9
- 散金: 175
- 红花: 80
- 帖子: 1498
- 在线: 542.6小时
- 虫号: 2620258
- 注册: 2013-08-28
- 专业: 理论和计算化学
4楼2015-04-13 09:27:29
20