 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 1366 | 回復: 6 | |||
| 當前只顯示滿足指定條件的回帖，點擊這里查看本話題的所有回帖 | |||
liuxianlv金蟲 (正式寫手)
|
[交流]
【求助】GV打開高斯out文件的小問題 已有5人參與
|
||
|
輸入文件如下： %nprocshared=4 %rwf=LOC1,2000MB,LOC2,2000MB,LOC3,2000MB,LOC4,2000MB,LOC5,2000MB,LOC6,2000MB,LOC7, 2000MB,LOC8, 2000MB %mem=200MW #p opt freq b3lyp/6-31g(d) geom=connectivity Title Card Required 1 1 C 2.13832500 0.12047400 -0.00001400 N 4.05796600 -0.83950900 -0.00000600 N 4.31886500 0.43367100 0.00004800 N 2.72269200 -1.07205700 -0.00006100 N 3.12072500 1.05059300 -0.00003600 H 3.04633000 2.05862400 0.00036900 N 0.80879400 0.48452100 0.00006400 C -0.06787800 -0.46262000 -0.00002800 H 0.23996800 -1.51439600 -0.00016000 C -1.50267100 -0.19962900 -0.00001800 C -2.01543000 1.11122300 -0.00004300 C -2.39277200 -1.28692100 0.00003400 C -3.38863400 1.32224100 -0.00003500 H -1.31927300 1.94350400 -0.00008600 C -3.76930100 -1.07175200 0.00004400 H -1.99818100 -2.30025900 0.00004300 C -4.26809500 0.23228600 0.00001500 H -3.78101500 2.33533800 -0.00008000 H -4.45103200 -1.91734500 0.00007700 H -5.34135100 0.40219200 0.00002400 H 0.53399946 1.44602396 0.00018720 1 4 1.5 5 1.5 7 1.5 2 3 1.5 4 1.0 3 5 1.0 4 5 6 1.0 6 7 8 2.0 21 1.0 8 9 1.0 10 1.0 9 10 11 1.5 12 1.5 11 13 1.5 14 1.0 12 15 1.5 16 1.0 13 17 1.5 18 1.0 14 15 17 1.5 19 1.0 16 17 20 1.0 18 19 20 21 結果正常結束并且優(yōu)化4個YES，頻率全為正。但是用GV打開時會出現(xiàn)以下警告，OK后能打開，哪位知道是啥問題不？謝謝！同時計算的其他分子沒這問題，只有這一個有這樣，重算了一下仍然如此。我算的是質(zhì)子化的分子所以電荷為1。在XP平臺下高斯03W.  [ Last edited by yjcmwgk on 2010-8-3 at 12:54 ] |
回復此樓» 猜你喜歡
基金正文30頁指的是報告正文還是整個申請書
已經(jīng)有9人回復
-
哈爾濱工業(yè)大學（深圳）綠色化學團隊招收2026年秋季入學博士生
已經(jīng)有11人回復
-
物理化學論文潤色/翻譯怎么收費?
已經(jīng)有173人回復
-
澳大利亞昆士蘭科技大學PhD博士獎學金
已經(jīng)有0人回復
-
【211博士招生】環(huán)境化學、地學、毒理方向，擅長污染物遷移轉化降解、計算模擬者優(yōu)先
已經(jīng)有17人回復
-
求助如何利用vasp計算磁光克爾效應
已經(jīng)有1人回復
-
070300總分298求調(diào)劑
已經(jīng)有2人回復
-
一志愿廈門大學化學學碩307求調(diào)劑
已經(jīng)有10人回復
-
理論與計算化學方向調(diào)劑——初試388分（數(shù)學144）
已經(jīng)有0人回復
» 本主題相關商家推薦: (我也要在這里推廣)
» 本主題相關價值貼推薦，對您同樣有幫助:
- 【求助】為什么我的Guassian輸出文件足足有400多兆？
已經(jīng)有7人回復
- 【求助】求優(yōu)化經(jīng)驗確認
已經(jīng)有1人回復
- 【求助】高斯優(yōu)化過渡態(tài)出錯
已經(jīng)有14人回復
- 【求助】GV打開chk文件有問題
已經(jīng)有5人回復
liuxianlv
金蟲 (正式寫手)
- 應助: 0 (幼兒園)
- 金幣: 868
- 散金: 42
- 帖子: 883
- 在線: 61.4小時
- 蟲號: 839985
- 注冊: 2009-09-04
- 性別: GG
- 專業(yè): 理論和計算化學
5樓2010-07-27 21:41:14
gyli
木蟲 (小有名氣)
~~~~
- 應助: 1 (幼兒園)
- 金幣: 4609.6
- 帖子: 278
- 在線: 328.6小時
- 蟲號: 408618
- 注冊: 2007-06-21
- 性別: GG
- 專業(yè): 理論和計算化學
2樓2010-07-27 13:42:27
liuxianlv
金蟲 (正式寫手)
- 應助: 0 (幼兒園)
- 金幣: 868
- 散金: 42
- 帖子: 883
- 在線: 61.4小時
- 蟲號: 839985
- 注冊: 2009-09-04
- 性別: GG
- 專業(yè): 理論和計算化學
謝謝，正常結束看不出問題呢。 Leave Link 103 at Thu Jul 22 14:33:26 2010, MaxMem= 209715200 cpu: 0.0 (Enter C:\G03W\l9999.exe) 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H8N5(1+)|PCUSER|22-Jul-2010|0||#P GEOM=ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||Title Card Required||1,1|C,2.1953296085,0.1646230141,0.0000300708|N,3.99061 64799,-0.9714206602,0.0000320793|N,4.3710565759,0.2614847561,0.0000001 432|N,2.63422076,-1.0708310795,0.0000415|N,3.2401435695,1.0138649245,0 .0000131788|H,3.3112567402,2.0250368826,0.0000495673|N,0.8393662845,0. 5202808999,0.0000163825|C,-0.1265974296,-0.3875789609,-0.0000081184|H, 0.2377296457,-1.4128400307,-0.000022665|C,-1.5211090466,-0.135823485,- 0.0000155712|C,-2.0979422684,1.1630693731,-0.0000003114|C,-2.367437931 4,-1.2766481763,-0.0000380628|C,-3.4724929942,1.3040273307,-0.00000664 31|H,-1.4780278366,2.056173034,0.0000142541|C,-3.745729263,-1.12270388 13,-0.0000440226|H,-1.9268991987,-2.2696711185,-0.0000501743|C,-4.2960 166436,0.1633442338,-0.000027899|H,-3.9181211164,2.2932063128,0.000004 6838|H,-4.3914016463,-1.9944171775,-0.0000610523|H,-5.3750991932,0.285 9538469,-0.0000321082|H,0.6047127278,1.5090496754,0.0000378545||Versio n=x86-Win32-G03RevB.01|State=1-A|HF=-583.1099794|RMSD=3.116e-009|RMSF= ...................................................................................................................................................................................................................................... 000018,-0.00000061,0.00285351,-0.00000016,-0.00000013,0.00862801,0.000 00002,0.00000010,-0.00440346,-0.00000001,-0.00000004,-0.00102113,0.000 00002,0.,-0.00041819,0.,0.00000003,-0.00011244,-0.00000002,0.00000004, 0.00134148,0.,0.00000001,0.00010043,0.,0.,0.00016579,0.,0.,-0.00002455 ,0.,0.,0.00012182,0.,0.,0.00006269,0.,0.,0.00008459,-0.00000102,0.0000 0895,0.01542981||-0.00029377,0.00015697,-0.00000059,0.00000318,-0.0002 3638,0.00000325,-0.00006081,0.00034115,-0.00000434,0.00019185,0.000045 19,-0.00000034,0.00019158,-0.00034852,0.00000130,0.00002649,-0.0000117 3,0.00000139,0.00002763,0.00029647,-0.00000088,-0.00007866,-0.00025203 ,-0.00000002,0.00002992,-0.00000223,0.,0.00007662,0.00010311,-0.000000 05,-0.00011962,0.00001696,0.00000007,-0.00016528,-0.00001950,0.0000000 5,0.00005788,-0.00000849,-0.00000001,0.00001217,-0.00002143,-0.0000000 7,0.00006167,-0.00000878,-0.00000001,0.00003448,0.00000627,0.,0.000002 46,0.00000489,0.,-0.00000803,0.00000401,0.,0.00000081,-0.00000371,-0.0 0000001,0.00000388,0.00001273,0.00000002,0.00000556,-0.00007497,0.0000 0025|||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 46 minutes 18.0 seconds. File lengths (MBytes): RWF= 669 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 22 14:33:28 2010. |
3樓2010-07-27 16:17:01
冬天里的驕陽
鐵桿木蟲 (正式寫手)
- 應助: 12 (小學生)
- 金幣: 7179.7
- 散金: 10
- 帖子: 387
- 在線: 318小時
- 蟲號: 439463
- 注冊: 2007-10-13
- 性別: GG
- 專業(yè): 理論和計算化學
4樓2010-07-27 18:18:19
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 086000生物與醫(yī)藥298調(diào)劑求助 +3 | 元元青青 2026-03-31 | 5/250 |
|
|---|---|---|---|---|
|
[考研] 309求調(diào)劑 +17 | 誰不是少年 2026-03-29 | 17/850 |
|
|
|
[考研] 一志愿a區(qū)211，085601-307分求調(diào)劑 +10 | 黨嘉豪 2026-03-31 | 23/1150 |
|
|
|
[考研] 353求調(diào)劑 +3 | 江上楓_26 2026-03-28 | 3/150 |
|
|
|
[考研] 08工科，295，接受跨專業(yè)調(diào)劑 +4 | lmnlzy 2026-03-31 | 4/200 |
|
|
|
[考研] 286求調(diào)劑 +6 | Faune 2026-03-30 | 6/300 |
|
|
|
[考研] 347求調(diào)劑 +11 | 山頂見α 2026-03-25 | 11/550 |
|
|
|
[考研] 085600材料與化工調(diào)劑 +16 | kikiki7 2026-03-30 | 16/800 |
|
|
|
[考研] 335求調(diào)劑 +3 | 321* 2026-03-31 | 3/150 |
|
|
|
[考研] 一志愿鄭大材料工程290求調(diào)劑 +12 | Youth_ 2026-03-30 | 12/600 |
|
|
|
[考研] 材料化工340求調(diào)劑 +3 | jhx777 2026-03-30 | 3/150 |
|
|
|
[考研] 296求調(diào)劑 +10 | 彼岸t 2026-03-29 | 10/500 |
|
|
|
[考研] 本科雙非材料，跨考一志愿華電085801電氣，283求調(diào)劑，任何專業(yè)都可以 +6 | 芝士雪baoo 2026-03-28 | 8/400 |
|
|
|
[考研] 321求調(diào)劑 +7 | 璞玉~~ 2026-03-25 | 8/400 |
|
|
|
[考研] 求調(diào)劑 +7 | 爭取九點睡 2026-03-28 | 8/400 |
|
|
|
[考研] 求調(diào)劑 +4 | 零八# 2026-03-27 | 4/200 |
|
|
|
[考研] 085600，材料與化工321分，求調(diào)劑 +9 | 大饞小子 2026-03-27 | 9/450 |
|
|
|
[考研] 材料求調(diào)劑 +5 | .m.. 2026-03-25 | 5/250 |
|
|
|
[考研] 292求調(diào)劑 +4 | 求求了收下我吧?/a> 2026-03-26 | 4/200 |
|
|
|
[考研] 打過很多競賽，085406控制工程300分，求調(diào)劑 +3 | askeladz 2026-03-26 | 3/150 |
|