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huangshp金虫 (小有名气)
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【求助】关于 NIJ > Max2 in MMCore. Error termination via l914.exe的错误 已有3人参与
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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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huangshp
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2楼2011-02-21 21:14:38
huangshp
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3楼2011-02-22 13:20:39
huangshp
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