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huangshp

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[交流] 【求助】关于 NIJ > Max2 in MMCore. Error termination via l914.exe的错误已有3人参与

我算激发态出现如题的错误，该怎么办？
输入文件的头几行如下：
%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
输出文件的末几行如下：
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

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1楼2011-02-21 18:02:45

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

阡陌蔓

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★
小木虫: 金币+0.5, 给个红包，谢谢回帖

引用回帖:

6楼: Originally posted by lilachi at 2013-05-10 13:53:30
计算激发态的个数，NStates=M 求解M 个电子态（默认是 3）。如果使用 50-50 ，则 NStates 给出每种要求解的电子态类型的数量（即，默认计算 3 个单重和 3 个三重态）。...

虽然过去很久了，还是很谢谢您！