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【讨论】用oniom优化过渡态出错 l103已有5人参与
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%Chk=TSS12C.chk %mem=16GB %nproc=16 # opt=(ts,QuadMacro,noeigen,calcfc) oniom(rb3lyp/GenECP:uff) ts1 0 1 0 1 0 1 结果是 Eigenvalues at current iteration: Root 1 : -0.006118198178231 Change is -0.000000154821463 Root 2 : -0.002836646934399 Change is -0.000180908567931 Root 3 : -0.001039699815323 Change is -0.000037256818215 Root 4 : 0.000174687156052 Change is -0.000002624042966 DEMax= 1.55D-07 Iteration 48 internal iteration 48 dimension is 198 Root 1 not converged, maximum delta is 0.000560173126102 Root 2 not converged, maximum delta is 0.012190703204770 Root 3 not converged, maximum delta is 0.007968300399215 Root 4 not converged, maximum delta is 0.004217150338047 Eigenvalues at current iteration: Root 1 : -0.006118339506967 Change is -0.000000141328736 Root 2 : -0.003008594979574 Change is -0.000171948045175 Root 3 : -0.001071167822841 Change is -0.000031468007518 Root 4 : 0.000169279996510 Change is -0.000005407159542 DEMax= 1.41D-07 Iteration 49 internal iteration 49 dimension is 201 Root 1 not converged, maximum delta is 0.000505915202411 Root 2 not converged, maximum delta is 0.010117328602938 Root 3 not converged, maximum delta is 0.006541367845125 Root 4 not converged, maximum delta is 0.004073543368845 Eigenvalues at current iteration: Root 1 : -0.006118472772784 Change is -0.000000133265817 Root 2 : -0.003176016982140 Change is -0.000167422002565 Root 3 : -0.001095892911404 Change is -0.000024725088563 Root 4 : 0.000162573325926 Change is -0.000006706670584 DEMax= 1.33D-07 Iteration 50 internal iteration 50 dimension is 204 Root 1 not converged, maximum delta is 0.000520856248428 Root 2 not converged, maximum delta is 0.010959172057046 Root 3 not converged, maximum delta is 0.004747805297035 Root 4 not converged, maximum delta is 0.003395031610276 Eigenvalues at current iteration: Root 1 : -0.006118595791280 Change is -0.000000123018497 Root 2 : -0.003336814516040 Change is -0.000160797533900 Root 3 : -0.001113772696354 Change is -0.000017879784951 Root 4 : 0.000156777103433 Change is -0.000005796222493 DEMax= 1.23D-07 Iteration 51 internal iteration 51 dimension is 207 Root 1 not converged, maximum delta is 0.000484056096410 Root 2 not converged, maximum delta is 0.007936744141041 Root 3 not converged, maximum delta is 0.003848457116135 Root 4 not converged, maximum delta is 0.002836299339251 Eigenvalues at current iteration: Root 1 : -0.006118700994973 Change is -0.000000105203693 Root 2 : -0.003478005968398 Change is -0.000141191452358 Root 3 : -0.001128816797136 Change is -0.000015044100782 Root 4 : 0.000151917451387 Change is -0.000004859652046 DEMax= 1.05D-07 Iteration 52 internal iteration 52 dimension is 210 Root 1 not converged, maximum delta is 0.000396364912277 Root 2 not converged, maximum delta is 0.005629676669830 Root 3 not converged, maximum delta is 0.003630307662888 Root 4 not converged, maximum delta is 0.002529737148725 Eigenvalues at current iteration: Root 1 : -0.006118787173964 Change is -0.000000086178990 Root 2 : -0.003596086712399 Change is -0.000118080744001 Root 3 : -0.001145804076137 Change is -0.000016987279000 Root 4 : 0.000148116950365 Change is -0.000003800501023 DEMax= 8.62D-08 Iteration 53 internal iteration 53 dimension is 213 Root 1 not converged, maximum delta is 0.000382436034080 Root 2 not converged, maximum delta is 0.006028519526007 Root 3 not converged, maximum delta is 0.003280136269454 Root 4 not converged, maximum delta is 0.001611799053988 Eigenvalues at current iteration: Root 1 : -0.006118862253016 Change is -0.000000075079052 Root 2 : -0.003702895650096 Change is -0.000106808937697 Root 3 : -0.001162698737276 Change is -0.000016894661140 Root 4 : 0.000146651257619 Change is -0.000001465692746 DEMax= 7.51D-08 Iteration 54 internal iteration 54 dimension is 216 Root 1 not converged, maximum delta is 0.000388773391336 Root 2 not converged, maximum delta is 0.005612944033969 Root 3 not converged, maximum delta is 0.003410258720733 Root 4 not converged, maximum delta is 0.001423632549723 Eigenvalues at current iteration: Root 1 : -0.006118934321909 Change is -0.000000072068893 Root 2 : -0.003810564022241 Change is -0.000107668372146 Root 3 : -0.001178615973389 Change is -0.000015917236113 Root 4 : 0.000145479367313 Change is -0.000001171890305 DEMax= 7.21D-08 Iteration 55 internal iteration 55 dimension is 219 Root 1 not converged, maximum delta is 0.000318471391569 Root 2 not converged, maximum delta is 0.005450078254104 Root 3 not converged, maximum delta is 0.003164733472881 Root 4 not converged, maximum delta is 0.001517684725484 Eigenvalues at current iteration: Root 1 : -0.006118999541547 Change is -0.000000065219639 Root 2 : -0.003906239642756 Change is -0.000095675620515 Root 3 : -0.001193841020793 Change is -0.000015225047404 Root 4 : 0.000144156974020 Change is -0.000001322393293 DEMax= 6.52D-08 Iteration 56 internal iteration 56 dimension is 223 SMax too large in MMDav1. Error termination via Lnk1e in /opt//g09/l103.exe at Tue May 4 18:39:30 2010. Job cpu time: 0 days 17 hours 8 minutes 51.8 seconds. File lengths (MBytes): RWF= 1356 Int= 0 D2E= 0 Chk= 114 Scr= 1 谁能帮我看看是怎么回事吗？ |
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那年·时光飞
2楼2010-09-26 15:35:01
3楼2010-12-14 11:30:45
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你好，请问oniom中用genecp的格式是什么样的呢？ 我的输入文件总通不过，出现下面的错误,应该是genecp没有识别啊@ 输入如下， 135 136 137 138 139 140 141 142 143 144 145 H C 0 3-21g* **** Am 0 S 3 1.00 14084.9880000 0.000051 2046.0599000 0.000352 429.7082900 0.001329 S 1 1.00 118.2852400 1.0 S 3 1.00 68.9603430 0.048888 40.3868660 -0.258379 23.5354640 0.799159 S 1 1.00 ONIOM: Cut between C /H 53 and C 33 factor= 0.723886 0.723886 ONIOM: Cut between C /H 55 and C 34 factor= 0.723886 0.723886 ONIOM: Cut between C /H 58 and C 36 factor= 0.723886 0.723886 ONIOM: Cut between C /H 60 and C 39 factor= 0.723886 0.723886 ONIOM: Cut between C /H 61 and C 38 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-3G (5D, 7F) Atomic number 95 exceeds maximum of 54 in STO -- maximum used. =================================================================================================================================== Pseudopotential Parameters =================================================================================================================================== Center Atomic Valence Angular Power Coordinates Number Number Electrons Momentum of R Exponent Coefficient X Y Z =================================================================================================================================== No O atoms found in this molecule. Error termination via Lnk1e in C:\G03W\l301.exe at Fri May 20 18:07:31 2011. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 1 Scr= 1 [ Last edited by bluejh on 2011-5-20 at 18:18 ] |
7楼2011-05-20 18:16:18
jiangxue82
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