當(dāng)前只顯示滿足指定條件的回帖，點(diǎn)擊這里查看本話題的所有回帖

菜鳥都不算

新蟲 (小有名氣)

應(yīng)助: 2 (幼兒園)
金幣: 651.3
紅花: 16
帖子: 66
在線: 31.1小時(shí)
蟲號(hào): 3753244
注冊(cè): 2015-03-20
專業(yè): 生物化學(xué)

[求助] 在接贗勢(shì)原子優(yōu)化后計(jì)算拉曼頻率出現(xiàn)錯(cuò)誤剛運(yùn)行就死已有2人參與

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

請(qǐng)?jiān)敿?xì)解釋下，謝謝了辛苦各位前輩老師了

回復(fù)此樓

» 本帖已獲得的紅花（最新10朵）

菜鳥都不算

» 猜你喜歡

大連海事大學(xué)船舶潔凈能源研究中心2026年博士研究生招生啟事已經(jīng)有10人回復(fù)
2026年湘潭大學(xué)接收化學(xué)工程與技術(shù)相關(guān)方向?qū)W術(shù)型碩士研究生調(diào)劑生已經(jīng)有1人回復(fù)
物理化學(xué)論文潤(rùn)色/翻譯怎么收費(fèi)? 已經(jīng)有117人回復(fù)
2026湖北師范大學(xué)化學(xué)化工學(xué)院招收碩士研究生調(diào)劑已經(jīng)有0人回復(fù)
2026湖北師范大學(xué)化學(xué)化工學(xué)院招收研究生調(diào)劑已經(jīng)有0人回復(fù)
26年材料/化學(xué)相關(guān)專業(yè)博士研究生招生溫州大學(xué)化學(xué)與材料工程學(xué)院(26年秋季入學(xué)) 已經(jīng)有0人回復(fù)
0703調(diào)劑已經(jīng)有2人回復(fù)
2026年博士研究生招生已經(jīng)有1人回復(fù)
304求調(diào)劑已經(jīng)有3人回復(fù)

» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:

VASP計(jì)算金剛石 E-V關(guān)系后Origin擬合出問(wèn)題已經(jīng)有29人回復(fù)
pwscf 拉曼光譜計(jì)算只能用LDA的PZ 已經(jīng)有10人回復(fù)
castep計(jì)算Fe2O3聲子譜失敗，原因求教~~ 已經(jīng)有10人回復(fù)
【求助】pwscf 贗勢(shì)選擇已經(jīng)有6人回復(fù)
【原創(chuàng)】第一原理計(jì)算的一些心得已經(jīng)有160人回復(fù)
【求助】ph.x計(jì)算振動(dòng)頻率的問(wèn)題已經(jīng)有15人回復(fù)
【其他】免費(fèi)軟件學(xué)習(xí)資料大征集（abinit, pwscf, lammps, CPMD, XMD 等等免費(fèi)軟件）已經(jīng)有21人回復(fù)

1樓 2015-04-10 13:18:05

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

菜鳥都不算

新蟲 (小有名氣)

應(yīng)助: 2 (幼兒園)
金幣: 651.3
紅花: 16
帖子: 66
在線: 31.1小時(shí)
蟲號(hào): 3753244
注冊(cè): 2015-03-20
專業(yè): 生物化學(xué)

引用回帖:

7樓: Originally posted by 槍下游魂 at 2015-04-14 08:03:53
你需要讀取的chk文件不存在
請(qǐng)改成保存有你需要的結(jié)構(gòu)的chk文件名。
或者你把包含空格的文件名打上雙引號(hào)再試試...

我這個(gè)chk是在優(yōu)化的結(jié)果out文件重新用gw保存改了名字和格式

贊一下

回復(fù)此樓

9樓2015-04-14 10:07:48

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

查看全部 16 個(gè)回答

youyno

銀蟲 (正式寫手)

應(yīng)助: 114 (高中生)
金幣: 157.5
散金: 3774
紅花: 57
帖子: 666
在線: 217.1小時(shí)
蟲號(hào): 1817680
注冊(cè): 2012-05-15
性別: GG
專業(yè): 理論和計(jì)算化學(xué)

【答案】應(yīng)助回帖

感謝參與，應(yīng)助指數(shù) +1

很明顯是輸入文件問(wèn)題，要把輸入文件貼出來(lái)，別人才好解決

贊一下

回復(fù)此樓

平生多磨礪，男兒自橫行！

2樓2015-04-10 23:11:35

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

菜鳥都不算

新蟲 (小有名氣)

應(yīng)助: 2 (幼兒園)
金幣: 651.3
紅花: 16
帖子: 66
在線: 31.1小時(shí)
蟲號(hào): 3753244
注冊(cè): 2015-03-20
專業(yè): 生物化學(xué)

引用回帖:

2樓: Originally posted by youyno at 2015-04-10 23:11:35
很明顯是輸入文件問(wèn)題，要把輸入文件貼出來(lái)，別人才好解決

不好意思呀，我是在用Gaussian打開out輸出文件上進(jìn)行編輯修改后在用Gaussian運(yùn)行的

贊一下

回復(fù)此樓

3樓2015-04-12 19:24:48

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

槍下游魂

木蟲 (著名寫手)

應(yīng)助: 718 (博后)
金幣: 8336.9
散金: 175
紅花: 80
帖子: 1498
在線: 542.6小時(shí)
蟲號(hào): 2620258
注冊(cè): 2013-08-28
專業(yè): 理論和計(jì)算化學(xué)

【答案】應(yīng)助回帖

感謝參與，應(yīng)助指數(shù) +1

不管你是用什么修改的
出錯(cuò)提示說(shuō)的很明顯了：
Wanted an integer as input.
Found a string as input.

需要整型輸入，而你輸入了一個(gè)字符串
所以仔細(xì)檢查你輸入文件對(duì)應(yīng)的部分

贊一下

回復(fù)此樓

4樓2015-04-13 09:27:29

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

最具人氣熱帖推薦 [查看全部]	作者	回/看	最后發(fā)表

[考研] 安徽大學(xué)專碩生物與醫(yī)藥專業(yè)(086000)324分，英語(yǔ)已過(guò)四六級(jí)，六級(jí)521，求調(diào)劑 +4	美味可樂雞翅 2026-03-26	4/200	2026-03-27 15:27 by 星空星月
[考研] 274求調(diào)劑 +17	顧九笙要謙虛 2026-03-24	23/1150	2026-03-27 15:16 by caszguilin
[考研] 339求調(diào)劑 +4	烤麥芽 2026-03-27	5/250	2026-03-27 13:23 by 752105528
[考研] 085601 材料工程 313分求調(diào)劑 +5	Ong3 2026-03-27	5/250	2026-03-27 12:24 by goldfish51
[考研] 調(diào)劑 +3	李嘉圖·S·路 2026-03-27	3/150	2026-03-27 11:19 by wangjy2002
[考研] 考研調(diào)劑 +9	小蠟新筆 2026-03-26	9/450	2026-03-27 11:10 by 不吃魚的貓
[考研] 食品工程專碩求調(diào)劑 +3	小張zxy張 2026-03-26	3/150	2026-03-27 01:14 by dgnhs
[考研] 325求調(diào)劑 +5	李嘉圖·S·路 2026-03-23	5/250	2026-03-27 00:42 by wxiongid
[考研] 071000生物學(xué)求調(diào)劑，初試成績(jī)343 +6	小小甜面團(tuán) 2026-03-25	6/300	2026-03-26 23:01 by 不吃魚的貓
[考研] 求調(diào)劑一志愿本科北科大化學(xué) 343 +6	13831862839 2026-03-24	7/350	2026-03-26 22:57 by 不吃魚的貓
[考研] 材料調(diào)劑 5+4	想要一壺桃花水 2026-03-25	10/500	2026-03-26 19:56 by 不吃魚的貓
[考研] 266分求材料化工冶金礦業(yè)等專業(yè)的調(diào)劑 +3	哇呼哼呼哼 2026-03-26	3/150	2026-03-26 19:16 by JourneyLucky
[考研] 086000生物與醫(yī)藥292求調(diào)劑 +6	小小陳小小 2026-03-22	9/450	2026-03-26 15:58 by dick_runner
[考研] 263求調(diào)劑 +6	yqdszhdap－ 2026-03-22	10/500	2026-03-26 13:11 by 公瑾逍遙
[考研] 085600 材料與化工 329分求調(diào)劑 +9	Mr. Z 2026-03-25	9/450	2026-03-26 10:36 by baoball
[考研] B區(qū)考研調(diào)劑 +4	yqdszhdap－ 2026-03-22	5/250	2026-03-25 08:51 by baoball
[考研] 材料考研調(diào)劑生 +3	黃粱一夢(mèng)千年 2026-03-24	3/150	2026-03-24 17:00 by barlinike
[考研] 求調(diào)劑 +7	十三加油 2026-03-21	7/350	2026-03-23 23:48 by 熱情沙漠
[考研] 求調(diào)劑 +5	Zhangbod 2026-03-21	7/350	2026-03-22 13:13 by Zhangbod
[考研] 材料與化工（0856）304求 B區(qū) 調(diào)劑 +3	邱gl 2026-03-21	3/150	2026-03-21 13:47 by lature00