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【求助】优化时L302出错
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优化时L302出错。请各位大虾帮忙看看。 输出结果最后一小段如下： (Enter g:\tools\Gaussian 03\l302.exe) FOutLm= 100.00. Periodicity: 1 1 1 Max integer dimensions: 5 5 5 PBC vector 1 X= 20.0878 Y= 0.0000 Z= 0.0000 PBC vector 2 X= 0.0000 Y= 20.0878 Z= 0.0000 PBC vector 3 X= 0.0000 Y= 0.0000 Z= 20.0878 Recp vector 1 X= 0.0498 Y= 0.0000 Z= 0.0000 Recp vector 2 X= 0.0000 Y= 0.0498 Z= 0.0000 Recp vector 3 X= 0.0000 Y= 0.0000 Z= 0.0498 Generated k point mesh (from -Pi to Pi): K space mesh: X= 14 Y= 14 Z= 14 A half-cell shift: 1 Using k point mesh (from -Pi to Pi): K space mesh: X= 14 Y= 14 Z= 14 A half-cell shift: 1 CountK=T Total number of k points: 0 CountK=T Total number of k points: 1372 NPDir=3 NMtPBC= 1051 NCelOv= 235 NCel= 1051 NClECP= 235 NCelD= 235 NCelK= 1051 NCelE2= 1051 NClLst= 117 CellRange= 100.0. MDV < 1 in IniBc0. Error termination via Lnk1e in g:\tools\Gaussian 03\l302.exe at Wed Nov 19 15:59:16 2008. Job cpu time: 0 days 0 hours 3 minutes 47.0 seconds. File lengths (MBytes): RWF= 3362 Int= 0 D2E= 0 Chk= 1 Scr= 1 哪位能帮忙看看啊，在这谢谢了～～！ |
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★ ★ ★ ★ ★
Tom_LXD(金币+3,VIP+0):很认真，很热心，谢谢～～！
lei0736(金币+2,VIP+0):谢谢
Tom_LXD(金币+3,VIP+0):很认真，很热心，谢谢～～！
lei0736(金币+2,VIP+0):谢谢
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怎么O 也用CEP-4G 基组, Dy用Gaussain 很难算阿。 你还是周期体系阿，你的计算机有多大内存？ 我帮你重写一下吧 %chk=Dy2O3(I213) #P HF/gen Opt pseudo=read Dy2O3(I213) 0 1 Dy 2.65750000 2.65750000 2.65750000 Dy 0.22323000 0.00000000 2.65750000 Dy 5.76146000 0.00000000 2.65750000 O 1.32875000 1.43505000 4.19885000 O 1.06300000 3.80554000 3.96499000 Dy 7.97250000 2.65750000 2.65750000 Dy 2.65750000 7.97250000 2.65750000 Dy 7.97250000 7.97250000 2.65750000 Dy 2.65750000 7.97250000 7.97250000 Dy 7.97250000 7.97250000 7.97250000 Dy 7.97250000 2.65750000 7.97250000 Dy 2.65750000 2.65750000 7.97250000 Dy 10.40677000 5.31500000 2.65750000 Dy 2.65750000 0.22323000 0.00000000 Dy 7.97250000 5.09177000 0.00000000 Dy 2.65750000 10.40677000 5.31500000 Dy 7.97250000 5.53823000 5.31500000 Dy 0.00000000 2.65750000 0.22323000 Dy 0.00000000 7.97250000 5.09177000 Dy 5.31500000 7.97250000 5.53823000 Dy 5.53823000 5.31500000 7.97250000 Dy 5.09177000 0.00000000 7.97250000 Dy 5.31500000 2.65750000 10.40677000 Dy 4.86854000 5.31500000 2.65750000 Dy 2.65750000 5.76146000 0.00000000 Dy 7.97250000 10.18354000 0.00000000 Dy 2.65750000 4.86854000 5.31500000 Dy 7.97250000 0.44646000 5.31500000 Dy 0.00000000 2.65750000 5.76146000 Dy 0.00000000 7.97250000 10.18354000 Dy 5.31500000 7.97250000 0.44646000 Dy 0.44646000 5.31500000 7.97250000 Dy 10.18354000 0.00000000 7.97250000 Dy 5.31500000 2.65750000 4.86854000 O 9.30125000 3.87995000 4.19885000 O 1.32875000 9.19495000 1.11615000 O 9.30125000 6.75005000 1.11615000 O 4.19885000 1.32875000 1.43505000 O 6.43115000 3.98625000 1.43505000 O 4.19885000 9.30125000 3.87995000 O 6.43115000 6.64375000 3.87995000 O 1.43505000 4.19885000 1.32875000 O 1.43505000 6.43115000 3.98625000 O 9.19495000 9.51385000 3.98625000 O 3.87995000 6.43115000 6.64375000 O 6.64375000 6.75005000 9.51385000 O 3.98625000 9.19495000 9.51385000 O 6.64375000 3.87995000 6.43115000 O 3.98625000 1.43505000 6.43115000 O 9.51385000 6.64375000 6.75005000 O 1.11615000 9.30125000 6.75005000 O 9.51385000 3.98625000 9.19495000 O 1.11615000 1.32875000 9.19495000 O 6.75005000 9.51385000 6.64375000 O 6.75005000 1.11615000 9.30125000 O 3.87995000 4.19885000 9.30125000 O 9.19495000 1.11615000 1.32875000 O 9.56700000 1.50946000 3.96499000 O 1.06300000 6.82446000 1.35001000 O 9.56700000 9.12054000 1.35001000 O 3.96499000 1.06300000 3.80554000 O 6.66501000 4.25200000 3.80554000 O 3.96499000 9.56700000 1.50946000 O 6.66501000 6.37800000 1.50946000 O 3.80554000 3.96499000 1.06300000 O 3.80554000 6.66501000 4.25200000 O 6.82446000 9.27999000 4.25200000 O 1.50946000 6.66501000 6.37800000 O 6.37800000 9.12054000 9.27999000 O 4.25200000 6.82446000 9.27999000 O 6.37800000 1.50946000 6.66501000 O 4.25200000 3.80554000 6.66501000 O 9.27999000 6.37800000 9.12054000 O 1.35001000 9.56700000 9.12054000 O 9.27999000 4.25200000 6.82446000 O 1.35001000 1.06300000 6.82446000 O 9.12054000 9.27999000 6.37800000 O 9.12054000 1.35001000 9.56700000 O 1.50946000 3.96499000 9.56700000 O 6.82446000 1.35001000 1.06300000 Tv 10.63000000 0.00000000 0.00000000 Tv 0.00000000 10.63000000 0.00000000 Tv 0.00000000 0.00000000 10.63000000 Dy 0 CEP-4G **** O 0 6-31G **** Dy 0 CEP-4G 如果还不行，就先把周期体系条件去掉，看看会不会出错？ |
5楼2008-11-21 20:49:13
2楼2008-11-20 18:52:29
3楼2008-11-20 20:17:12
输入文件见此
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%chk=Dy2O3(I213) #P HF/CEP-4G Opt=Tight Dy2O3(I213) 0 1 Dy 2.65750000 2.65750000 2.65750000 Dy 0.22323000 0.00000000 2.65750000 Dy 5.76146000 0.00000000 2.65750000 O 1.32875000 1.43505000 4.19885000 O 1.06300000 3.80554000 3.96499000 Dy 7.97250000 2.65750000 2.65750000 Dy 2.65750000 7.97250000 2.65750000 Dy 7.97250000 7.97250000 2.65750000 Dy 2.65750000 7.97250000 7.97250000 Dy 7.97250000 7.97250000 7.97250000 Dy 7.97250000 2.65750000 7.97250000 Dy 2.65750000 2.65750000 7.97250000 Dy 10.40677000 5.31500000 2.65750000 Dy 2.65750000 0.22323000 0.00000000 Dy 7.97250000 5.09177000 0.00000000 Dy 2.65750000 10.40677000 5.31500000 Dy 7.97250000 5.53823000 5.31500000 Dy 0.00000000 2.65750000 0.22323000 Dy 0.00000000 7.97250000 5.09177000 Dy 5.31500000 7.97250000 5.53823000 Dy 5.53823000 5.31500000 7.97250000 Dy 5.09177000 0.00000000 7.97250000 Dy 5.31500000 2.65750000 10.40677000 Dy 4.86854000 5.31500000 2.65750000 Dy 2.65750000 5.76146000 0.00000000 Dy 7.97250000 10.18354000 0.00000000 Dy 2.65750000 4.86854000 5.31500000 Dy 7.97250000 0.44646000 5.31500000 Dy 0.00000000 2.65750000 5.76146000 Dy 0.00000000 7.97250000 10.18354000 Dy 5.31500000 7.97250000 0.44646000 Dy 0.44646000 5.31500000 7.97250000 Dy 10.18354000 0.00000000 7.97250000 Dy 5.31500000 2.65750000 4.86854000 O 9.30125000 3.87995000 4.19885000 O 1.32875000 9.19495000 1.11615000 O 9.30125000 6.75005000 1.11615000 O 4.19885000 1.32875000 1.43505000 O 6.43115000 3.98625000 1.43505000 O 4.19885000 9.30125000 3.87995000 O 6.43115000 6.64375000 3.87995000 O 1.43505000 4.19885000 1.32875000 O 1.43505000 6.43115000 3.98625000 O 9.19495000 9.51385000 3.98625000 O 3.87995000 6.43115000 6.64375000 O 6.64375000 6.75005000 9.51385000 O 3.98625000 9.19495000 9.51385000 O 6.64375000 3.87995000 6.43115000 O 3.98625000 1.43505000 6.43115000 O 9.51385000 6.64375000 6.75005000 O 1.11615000 9.30125000 6.75005000 O 9.51385000 3.98625000 9.19495000 O 1.11615000 1.32875000 9.19495000 O 6.75005000 9.51385000 6.64375000 O 6.75005000 1.11615000 9.30125000 O 3.87995000 4.19885000 9.30125000 O 9.19495000 1.11615000 1.32875000 O 9.56700000 1.50946000 3.96499000 O 1.06300000 6.82446000 1.35001000 O 9.56700000 9.12054000 1.35001000 O 3.96499000 1.06300000 3.80554000 O 6.66501000 4.25200000 3.80554000 O 3.96499000 9.56700000 1.50946000 O 6.66501000 6.37800000 1.50946000 O 3.80554000 3.96499000 1.06300000 O 3.80554000 6.66501000 4.25200000 O 6.82446000 9.27999000 4.25200000 O 1.50946000 6.66501000 6.37800000 O 6.37800000 9.12054000 9.27999000 O 4.25200000 6.82446000 9.27999000 O 6.37800000 1.50946000 6.66501000 O 4.25200000 3.80554000 6.66501000 O 9.27999000 6.37800000 9.12054000 O 1.35001000 9.56700000 9.12054000 O 9.27999000 4.25200000 6.82446000 O 1.35001000 1.06300000 6.82446000 O 9.12054000 9.27999000 6.37800000 O 9.12054000 1.35001000 9.56700000 O 1.50946000 3.96499000 9.56700000 O 6.82446000 1.35001000 1.06300000 Tv 10.63000000 0.00000000 0.00000000 Tv 0.00000000 10.63000000 0.00000000 Tv 0.00000000 0.00000000 10.63000000 |
4楼2008-11-21 11:58:13