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

huangshp

應(yīng)助: 3 (幼兒園)
金幣: 3476.9
散金: 2
紅花: 1
帖子: 265
在線: 159.6小時(shí)
蟲(chóng)號(hào): 748725
注冊(cè): 2009-04-14
性別: MM
專(zhuān)業(yè): 理論和計(jì)算化學(xué)

[交流] 【求助】關(guān)于 NIJ > Max2 in MMCore. Error termination via l914.exe的錯(cuò)誤已有3人參與

我算激發(fā)態(tài)出現(xiàn)如題的錯(cuò)誤，該怎么辦？
輸入文件的頭幾行如下：
%chk=13-13-pbe0-td.chk
%mem=4000MB
%nprocshared=4
#p pbe1pbe/gen geom=check  pseudo=read  td=(singlets,nstates=50,root=1) guess=read
輸出文件的末幾行如下：
Excitation Energies [eV] at current iteration:
Root    1 :    1.922434158947435 Change is -0.000630680028570
Root    2 :    2.000339520331983 Change is -0.000873413450395
Root    3 :    2.246955708108919 Change is -0.000057190781266
Root    4 :    2.263615171076277 Change is -0.000075452080412
Root    5 :    2.460624124054701 Change is -0.000271707247239
Root    6 :    2.485063003580308 Change is -0.000360035035188
Root    7 :    2.682093955244125 Change is -0.000047255135877
Root    8 :    2.695981078267335 Change is -0.000056866206574
Root    9 :    3.035662661903987 Change is -0.000088012294989
Root    10 :    3.069568179275121 Change is -0.000128916073191
Root    11 :    3.100781850465599 Change is -0.000759223197659
Root    12 :    3.133425949364641 Change is -0.000829741736737
Root    13 :    3.168349076042723 Change is -0.000727047159519
Root    14 :    3.199135096810836 Change is -0.001037064599849
Root    15 :    3.456940931138144 Change is -0.000017338573560
Root    16 :    3.461680020303486 Change is -0.000066902882989
Root    17 :    3.526405524404022 Change is -0.000903354806286
Root    18 :    3.571380994440465 Change is -0.000173644126737
Root    19 :    3.609343989549611 Change is -0.000161741505525
Root    20 :    3.644239923220423 Change is -0.000791541013130
Root    21 :    3.645480331427102 Change is -0.000488755193590
Root    22 :    3.682692797139810 Change is -0.002498619896485
Root    23 :    3.698312108652862 Change is -0.001228417291000
Root    24 :    3.741795031360284 Change is -0.000478279236794
Root    25 :    3.759306539878983 Change is -0.000809256071206
Root    26 :    3.801367470306089 Change is -0.001458241289108
Root    27 :    3.801720398411090 Change is -0.001463687219605
Root    28 :    3.867816084278219 Change is -0.000361275876189
Root    29 :    3.916827130041246 Change is -0.001019478238067
Root    30 :    3.918270392381952 Change is -0.001192220406736
Root    31 :    3.924035632168098 Change is -0.000067808625246
Root    32 :    3.948973968333848 Change is -0.000020453918843
Root    33 :    3.981618533441038 Change is -0.000559502728448
Root    34 :    4.000563665833689 Change is -0.000405623668364
Root    35 :    4.012920690288180 Change is -0.000779184454457
Root    36 :    4.018469503243365 Change is -0.000745302195142
Root    37 :    4.019727081059556 Change is -0.000466796944591
Root    38 :    4.038874767273398 Change is -0.002918823591186
Root    39 :    4.039031031842499 Change is -0.003013849620394
Root    40 :    4.047219490238535 Change is -0.000641656185085
Root    41 :    4.094630885940862 Change is -0.000269466748296
Root    42 :    4.095203903539629 Change is -0.000093402949145
Root    43 :    4.129857451789443 Change is -0.001394351423352
Root    44 :    4.170887687705698 Change is -0.000626107014753
Root    45 :    4.173660562890106 Change is -0.000484125293737
Root    46 :    4.191836373803083 Change is -0.005141798393537
Root    47 :    4.254885895032254 Change is -0.001103085988258
Root    48 :    4.255298414765329 Change is -0.001103756336480
Root    49 :    4.265647810933275 Change is -0.000398688312965
Root    50 :    4.306503380878843 Change is -0.001988865151436
Iteration    5 Dimension 582 NMult 582
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  2 NPass= 6 NMax= 14.
CISAX will form 14 AO SS matrices at one time.
NMat= 14 NSing= 14.
NMat= 14 NSing= 14.
NMat= 14 NSing= 14.
NMat= 14 NSing= 14.
NMat= 14 NSing= 14.
NMat= 12 NSing= 12.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  2 NPass= 6 NMax= 14.
CISAX will form 14 AO SS matrices at one time.
NMat= 14 NSing= 14.
NMat= 14 NSing= 14.
NMat= 14 NSing= 14.
NMat= 14 NSing= 14.
NMat= 14 NSing= 14.
NMat= 12 NSing= 12.
NIJ > Max2 in MMCore.
Error termination via Lnk1e in /work/g09/l914.exe at Mon Feb 21 18:43:13 2011.
Job cpu time:  4 days 19 hours  8 minutes 47.5 seconds.
File lengths (MBytes):  RWF=  48828 Int=    0 D2E=    0 Chk= 3314 Scr=    1

回復(fù)此樓

» 猜你喜歡

西南某211招27屆博士已經(jīng)有33人回復(fù)
大連工業(yè)杰青/長(zhǎng)江團(tuán)隊(duì)-生物質(zhì)材料-儲(chǔ)能電池方向招收2026級(jí)博士生已經(jīng)有0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81人回復(fù)
深圳大學(xué)高等研究院趙偉課題組招收化學(xué)調(diào)劑生已經(jīng)有3人回復(fù)
青島大學(xué)固態(tài)電池研究團(tuán)隊(duì)招收材料、化學(xué)、物理等方向博士研究生已經(jīng)有33人回復(fù)
化學(xué)工程085602 305分求調(diào)劑已經(jīng)有22人回復(fù)
武漢紡織大學(xué)全國(guó)重點(diǎn)實(shí)驗(yàn)室楊應(yīng)奎教授團(tuán)隊(duì)擬招17-19位碩博生！已經(jīng)有0人回復(fù)
材料與化工專(zhuān)碩接受跨專(zhuān)業(yè)調(diào)劑（重慶市屬高校）已經(jīng)有0人回復(fù)
武漢紡織大學(xué)全國(guó)重點(diǎn)實(shí)驗(yàn)室楊應(yīng)奎教授團(tuán)隊(duì)擬招17-19位碩博生！已經(jīng)有0人回復(fù)
上海工程技術(shù)大學(xué)生態(tài)與功能紡織品開(kāi)發(fā)研究團(tuán)隊(duì)招收學(xué)碩專(zhuān)碩研究生已經(jīng)有0人回復(fù)

» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:

PBS腳本提交后Error 已經(jīng)有11人回復(fù)
強(qiáng)烈求助Error termination request processed by link 9999錯(cuò)誤已經(jīng)有17人回復(fù)
誤差條（error bar）是樣本標(biāo)準(zhǔn)差還是置信區(qū)間已經(jīng)有2人回復(fù)
關(guān)于L502 ERROR 已經(jīng)有9人回復(fù)
筆記本開(kāi)機(jī)出現(xiàn) A disk read error occurred.Press ctrl+alt+del to restart. 已經(jīng)有12人回復(fù)
【求助】gaussian03 error2070 已經(jīng)有10人回復(fù)
【求助】Error termination request processed by link 9999是什么錯(cuò)誤？程序在下面已經(jīng)有13人回復(fù)
標(biāo)準(zhǔn)偏差； error bar 已經(jīng)有3人回復(fù)
EndnoteX4老是出現(xiàn)這樣的問(wèn)題an unkown error occured 已經(jīng)有5人回復(fù)
【原創(chuàng)】關(guān)于Nanotube Modeler，KrystalShaper等幾個(gè)軟件的Error 70020的解決方案已經(jīng)有6人回復(fù)
【請(qǐng)教】結(jié)構(gòu)精修兩個(gè)錯(cuò)誤的解決方法 Maximum Shift/Error 已經(jīng)有4人回復(fù)

1樓 2011-02-21 18:02:45

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

huangshp

金蟲(chóng) (小有名氣)

應(yīng)助: 3 (幼兒園)
金幣: 3476.9
散金: 2
紅花: 1
帖子: 265
在線: 159.6小時(shí)
蟲(chóng)號(hào): 748725
注冊(cè): 2009-04-14
性別: MM
專(zhuān)業(yè): 理論和計(jì)算化學(xué)

沒(méi)人理我，嗚嗚！
我把nstates數(shù)目調(diào)大就可以正常算完了。

贊一下

回復(fù)此樓

4樓2011-02-23 22:24:20

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 8 個(gè)回答

huangshp

金蟲(chóng) (小有名氣)

應(yīng)助: 3 (幼兒園)
金幣: 3476.9
散金: 2
紅花: 1
帖子: 265
在線: 159.6小時(shí)
蟲(chóng)號(hào): 748725
注冊(cè): 2009-04-14
性別: MM
專(zhuān)業(yè): 理論和計(jì)算化學(xué)

體系比較大，有235個(gè)原子，難道是內(nèi)存或硬盤(pán)的問(wèn)題？

贊一下

回復(fù)此樓

2樓2011-02-21 21:14:38

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

huangshp

金蟲(chóng) (小有名氣)

應(yīng)助: 3 (幼兒園)
金幣: 3476.9
散金: 2
紅花: 1
帖子: 265
在線: 159.6小時(shí)
蟲(chóng)號(hào): 748725
注冊(cè): 2009-04-14
性別: MM
專(zhuān)業(yè): 理論和計(jì)算化學(xué)

都沒(méi)有遇過(guò)這個(gè)問(wèn)題嗎？

贊一下

回復(fù)此樓

3樓2011-02-22 13:20:39

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

阡陌蔓

木蟲(chóng) (正式寫(xiě)手)

應(yīng)助: 6 (幼兒園)
金幣: 1670.9
散金: 131
紅花: 7
帖子: 523
在線: 254.8小時(shí)
蟲(chóng)號(hào): 1442812
注冊(cè): 2011-10-14
性別: MM
專(zhuān)業(yè): 能源化工

★
小木蟲(chóng): 金幣+0.5, 給個(gè)紅包，謝謝回帖

引用回帖:

1267303樓: Originally posted by huangshp at 2011-02-23 22:24:20:
沒(méi)人理我，嗚嗚！
我把nstates數(shù)目調(diào)大就可以正常算完了。

麻煩問(wèn)下，nstates是什么呢？

贊一下

回復(fù)此樓

厚重的品德，優(yōu)雅的生活，唯美的愛(ài)情，一生追逐！

5樓2012-05-24 10:59:21

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] 材料與化工328分調(diào)劑 +7	。，。，。，。i 2026-03-23	7/350	2026-03-29 20:58 by 唐沐兒
[考研] 327求調(diào)劑 +6	汲亦昊 2026-03-29	6/300	2026-03-29 13:40 by peike
[碩博家園] 招收生物學(xué)/細(xì)胞生物學(xué)調(diào)劑 +4	IceGuo 2026-03-26	5/250	2026-03-29 01:25 by griffith2014
[考研] 學(xué)碩274求調(diào)劑 +9	Li李魚(yú) 2026-03-26	9/450	2026-03-28 21:42 by bymhappy
[考研] 316求調(diào)劑 +7	江辭666 2026-03-26	7/350	2026-03-28 21:28 by sanrepian
[考研] 394求調(diào)劑 +3	好事多磨靜候佳?/a> 2026-03-26	5/250	2026-03-28 14:24 by 唐沐兒
[考研] 322求調(diào)劑 +5	舊吢 2026-03-24	5/250	2026-03-28 13:26 by Iveryant
[考研] 311求調(diào)劑 +9	lin0039 2026-03-26	9/450	2026-03-28 13:05 by 唐沐兒
[考研] 286求調(diào)劑 +12	PolarBear11 2026-03-26	12/600	2026-03-28 12:14 by zllcz
[考研] 272求調(diào)劑 +7	腳滑的守法公民 2026-03-27	7/350	2026-03-27 17:23 by laoshidan
[考研] 材料292調(diào)劑 +12	橘頌思美人 2026-03-23	12/600	2026-03-27 15:44 by caszguilin
[考研] 0856調(diào)劑 +5	求求讓我有書(shū)讀?/a> 2026-03-26	6/300	2026-03-27 15:12 by caszguilin
[考研] 08開(kāi)頭275求調(diào)劑 +4	拉誰(shuí)不重要 2026-03-26	4/200	2026-03-27 14:12 by Delta2012
[考研] 化學(xué)308分求調(diào)劑 +8	你好明天你好 2026-03-23	9/450	2026-03-27 14:01 by 楊光于青云
[考研] 316求調(diào)劑 +5	Pigcasso 2026-03-24	5/250	2026-03-27 12:10 by zhshch
[考研] 一志愿鄭大085600，310分求調(diào)劑 +5	李瀟可 2026-03-26	5/250	2026-03-27 11:14 by 不吃魚(yú)的貓
[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] 318求調(diào)劑 +3	plum李子 2026-03-23	3/150	2026-03-25 09:42 by 霧散后相遇lc
[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] 333求調(diào)劑 +3	ALULU4408 2026-03-23	3/150	2026-03-23 19:04 by macy2011