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PBHU木蟲 (小有名氣)
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[求助]
高手指點這是什么錯誤
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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. SDV returned info= 80 to GenInv. SVD failed for GenInv. Error termination via Lnk1e in /home/pb/g03/l103.exe at Sun Oct 30 18:06:27 2011. 有人說是基組問題,但我換了N個基組都沒解決,請高手指點~ |
禁蟲 (文壇精英)
密度泛函·小卒
禁蟲 (文壇精英)
密度泛函·小卒
木蟲 (小有名氣)
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%chk=ts2.chk %mem=4096MB %nproc=4 #p opt=(qst2,cartesian) b3lyp/6-311++g geom=connectivity Title Card Required 0 2 C -0.02041532 1.61215992 -0.35842555 C 0.23394848 0.49297804 -0.74540853 H -0.24311006 2.59200030 -0.01962312 H 0.45664323 -0.48686235 -1.08421096 C 0.22705123 -0.62832878 -3.84705933 C 0.39811362 -0.66141306 -5.23129721 C 0.53205322 0.53113066 -3.13419489 H -0.14829832 -1.51629486 -3.31812474 C 0.87471553 0.46453440 -5.90235211 H 0.15829466 -1.57591187 -5.79292037 C 1.00787580 1.65782915 -3.80542754 C 1.17937174 1.62467170 -5.18927245 H 1.01016942 0.43832766 -6.99334338 H 1.24788396 2.57200599 -3.24315446 H 1.55508584 2.51233626 -5.71859926 1 2 3.0 3 1.0 2 4 1.0 3 4 5 6 1.5 7 1.5 8 1.0 6 9 1.5 10 1.0 7 11 1.5 8 9 12 1.5 13 1.0 10 11 12 1.5 14 1.0 12 15 1.0 13 14 15 Title Card Required 0 2 C -5.61395074 -0.81008356 -0.51490171 C -4.59749774 -1.65844156 -0.51545671 H -5.81237474 0.25276844 -0.51429971 H -4.82785074 -2.72735556 -0.51583371 C -2.22322974 -2.41541556 -0.51520271 C -0.84678374 -2.17111356 -0.51507871 C -3.14645574 -1.35204756 -0.51534871 H -2.59139374 -3.43767156 -0.51517971 C -0.36710874 -0.85683856 -0.51510471 H -0.15138074 -3.00470156 -0.51496471 C -2.64964074 -0.03282756 -0.51539671 C -1.27568374 0.21091044 -0.51527171 H 0.70101926 -0.66466556 -0.51501371 H -3.34458574 0.80101344 -0.51556571 H -0.91094374 1.23345544 -0.51532071 1 2 2.0 3 1.0 2 7 1.0 4 1.0 3 4 5 7 1.5 6 1.5 8 1.0 6 9 1.5 10 1.0 7 11 1.5 8 9 12 1.5 13 1.0 10 11 12 1.5 14 1.0 12 15 1.0 13 14 15 麻煩版主了 |
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