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ljhlj木虫 (著名写手)
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[交流]
【求助】如何寻找过渡态
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| 请教大家一下，我想确定反应的过渡态和中间体，如何建立input文件，哪位虫友能给一个版本学习学习。我看了gaussian 说明，只知道用TS,QST2和QST3计算过渡态，具体怎么建立input 文件，不是十分明确。自己试了许久，总是不行。请帮帮忙，谢谢了！（反应物是两种，生成物也是两种） |
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ljhlj
木虫 (著名写手)
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erylingjet(金币+1,VIP+0):好好考虑一下 8-16 10:51
yjcmwgk(金币+0,VIP+0):我在2楼发的帖子已经极为明确了。不要完全不动脑筋。用GaussView打开我给你的文件，好好研究下 8-16 16:08
yjcmwgk(金币+0,VIP+0):具体的反应见这篇论文Journal of Molecular Graphics and Modelling 27 (2009) 693–700中的3.3节 8-16 16:09
yjcmwgk(金币+0,VIP+0):反应物，生成物是什么？我都把完整的gjf文件给你了，你居然还问我这个问题？ 8-16 16:10
erylingjet(金币+1,VIP+0):好好考虑一下 8-16 10:51
yjcmwgk(金币+0,VIP+0):我在2楼发的帖子已经极为明确了。不要完全不动脑筋。用GaussView打开我给你的文件，好好研究下 8-16 16:08
yjcmwgk(金币+0,VIP+0):具体的反应见这篇论文Journal of Molecular Graphics and Modelling 27 (2009) 693–700中的3.3节 8-16 16:09
yjcmwgk(金币+0,VIP+0):反应物，生成物是什么？我都把完整的gjf文件给你了，你居然还问我这个问题？ 8-16 16:10
| 请问具体反应是什么？反应物，生成物是什么？谢谢 |
3楼2009-08-16 09:39:06
yjcmwgk
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小木虫(金币+0.5):给个红包，谢谢回帖交流
erylingjet(金币+3,VIP+0):感谢交流 8-16 10:51
小木虫(金币+0.5):给个红包，谢谢回帖交流
erylingjet(金币+3,VIP+0):感谢交流 8-16 10:51
|
给你一个qst3寻找过渡态的例子吧。这是我一年前自己做的课题，其中的一个输入文件。qst3的输入格式并不复杂 对应于这篇论文Journal of Molecular Graphics and Modelling 27 (2009) 693–700中的3.3节 gjf文件开始 ============= %chk=qdd4.chk %nprocshared=8 %nproclinda=2 %mem=14gb # b3lyp/6-31g(d) opt=qst3 1212bs11-->1212transat21-->1212endm12 1212bs11 0 1 C 0.00000000 2.76912900 1.10074300 C 0.00000000 2.76912900 -1.10074300 N 0.00000000 1.96176900 0.00000000 H 0.00000000 0.00000000 -1.01142900 C 0.00000000 -2.76912900 1.10074300 C 0.00000000 -2.76912900 -1.10074300 N 0.00000000 -1.96176900 0.00000000 H 0.00000000 0.00000000 1.01142900 C 0.00000000 1.14666100 -2.79081900 N 0.00000000 0.00000000 -2.02489800 C 0.00000000 -1.14666100 -2.79081900 C 0.00000000 1.14666100 2.79081900 N 0.00000000 0.00000000 2.02489800 C 0.00000000 -1.14666100 2.79081900 H 0.00000000 5.34631700 2.51549200 C 0.00000000 5.35414500 1.42905300 C 0.00000000 4.18241300 -0.71087300 C 0.00000000 5.35414500 -1.42905300 H 0.00000000 5.34631700 -2.51549200 N 0.00000000 2.39980000 -2.38467700 N 0.00000000 -2.39980000 -2.38467700 N 0.00000000 -2.39980000 2.38467700 N 0.00000000 2.39980000 2.38467700 C 0.00000000 0.70687400 -4.17505500 C 0.00000000 1.42616600 -5.37337600 C 0.00000000 -0.70687400 -4.17505500 H 0.00000000 2.51140900 -5.36304000 C 0.00000000 -1.42616600 -5.37337600 H 0.00000000 -2.51140900 -5.36304000 H 0.00000000 -2.51140900 5.36304000 C 0.00000000 -1.42616600 5.37337600 C 0.00000000 -0.70687400 4.17505500 C 0.00000000 -0.70536200 6.56349000 C 0.00000000 0.70687400 4.17505500 C 0.00000000 0.70536200 6.56349000 H 0.00000000 -1.23512800 7.51198300 C 0.00000000 1.42616600 5.37337600 H 0.00000000 1.23512800 7.51198300 H 0.00000000 2.51140900 5.36304000 H 0.00000000 -5.34631700 2.51549200 C 0.00000000 -5.35414500 1.42905300 C 0.00000000 -4.18241300 0.71087300 C 0.00000000 -6.58739700 0.72189800 C 0.00000000 -4.18241300 -0.71087300 C 0.00000000 -6.58739700 -0.72189800 C 0.00000000 -5.35414500 -1.42905300 H 0.00000000 -5.34631700 -2.51549200 C 0.00000000 6.58739700 -0.72189800 C 0.00000000 7.83522400 -1.40228900 C 0.00000000 6.58739700 0.72189800 C 0.00000000 9.02443100 -0.70838200 H 0.00000000 7.83295600 -2.48969300 C 0.00000000 7.83522400 1.40228900 C 0.00000000 9.02443100 0.70838200 H 0.00000000 9.96854200 -1.24609300 H 0.00000000 7.83295600 2.48969300 H 0.00000000 9.96854200 1.24609300 C 0.00000000 -7.83522400 -1.40228900 C 0.00000000 -9.02443100 -0.70838200 H 0.00000000 -7.83295600 -2.48969300 C 0.00000000 -7.83522400 1.40228900 C 0.00000000 -9.02443100 0.70838200 H 0.00000000 -9.96854200 -1.24609300 H 0.00000000 -7.83295600 2.48969300 H 0.00000000 -9.96854200 1.24609300 C 0.00000000 0.70536200 -6.56349000 H 0.00000000 1.23512800 -7.51198300 C 0.00000000 -0.70536200 -6.56349000 H 0.00000000 -1.23512800 -7.51198300 C 0.00000000 4.18241300 0.71087300 1212endm12 0 1 C -2.36113300 -2.02141700 0.00000000 C -2.93818900 0.20569700 0.00000000 N -1.90747000 -0.72037700 0.00000000 H 0.00000000 1.07278200 0.00000000 C 2.88260700 -0.16474300 0.00000000 C 2.35712200 1.97781900 0.00000000 N 1.84565400 0.71123400 0.00000000 H -0.88479300 -0.60822900 0.00000000 C -1.82828300 2.30686200 0.00000000 N -0.48407000 1.97783800 0.00000000 C 0.32494100 3.09583900 0.00000000 C -0.28078400 -3.04210800 0.00000000 N 0.46099000 -1.89992000 0.00000000 C 1.77544600 -2.26124500 0.00000000 H -4.48722700 -3.99425800 0.00000000 C -4.77073500 -2.94569500 0.00000000 C -4.16723600 -0.57154100 0.00000000 C -5.49034900 -0.17971700 0.00000000 H -5.75698500 0.87322400 0.00000000 N -2.89258100 1.52184000 0.00000000 N 1.65105300 3.10934300 0.00000000 N 2.86028900 -1.49697300 0.00000000 N -1.61586700 -3.11542200 0.00000000 C -1.88304500 3.75427400 0.00000000 C -2.96992000 4.63668800 0.00000000 C -0.55398300 4.24274100 0.00000000 H -3.98649600 4.25647100 0.00000000 C -0.29081000 5.61726900 0.00000000 H 0.73186100 5.98080800 0.00000000 H 4.00164600 -4.19743800 0.00000000 C 2.98976300 -4.59058500 0.00000000 C 1.89492800 -3.73326500 0.00000000 C 2.73726600 -5.96653100 0.00000000 C 0.58194800 -4.23057700 0.00000000 C 1.42417200 -6.46303500 0.00000000 H 3.56978000 -6.66506000 0.00000000 C 0.32510300 -5.59797000 0.00000000 H 1.26147700 -7.53750500 0.00000000 H -0.69326100 -5.97449900 0.00000000 H 5.72249500 -0.90720500 0.00000000 C 5.47157800 0.14985300 0.00000000 C 4.16381600 0.56538000 0.00000000 C 6.50165900 1.13257200 0.00000000 C 3.82394400 1.94689000 0.00000000 C 6.15649200 2.53321200 0.00000000 C 4.78778500 2.92439700 0.00000000 H 4.52117000 3.97779700 0.00000000 C -6.49894200 -1.17231100 0.00000000 C -7.88127800 -0.82871600 0.00000000 C -6.13553100 -2.57239100 0.00000000 C -8.85382900 -1.79951500 0.00000000 H -8.15376400 0.22386700 0.00000000 C -7.17424800 -3.54676900 0.00000000 C -8.49675700 -3.17381700 0.00000000 H -9.90334200 -1.51846000 0.00000000 H -6.89811300 -4.59835800 0.00000000 H -9.27628800 -3.93055400 0.00000000 C 7.20391900 3.49260600 0.00000000 C 8.52525400 3.10366200 0.00000000 H 6.94164200 4.54793400 0.00000000 C 7.87505300 0.77033500 0.00000000 C 8.86417600 1.72904200 0.00000000 H 9.31298000 3.85208200 0.00000000 H 8.13345200 -0.28594300 0.00000000 H 9.90955000 1.43265900 0.00000000 C -2.70112900 5.99994500 0.00000000 H -3.52451900 6.70889300 0.00000000 C -1.37509600 6.48616600 0.00000000 H -1.20432600 7.55909000 0.00000000 C -3.80951600 -1.95614400 0.00000000 1212transat21 0 1 C -1.10048220 2.76660463 0.00000000 C 1.10100375 2.76613831 0.00000000 N 0.00008976 1.95901149 0.00000000 H 1.01110320 -0.00297170 0.00000000 C -1.10165531 -2.77165324 0.00000000 C 1.09983064 -2.77211956 0.00000000 N -0.00074132 -1.96452642 0.00000000 H -0.90815634 0.87433039 0.00000000 C 2.79073604 1.14331236 0.00000000 N 2.02457217 -0.00318638 0.00000000 C 2.79025027 -1.15000959 0.00000000 C -2.79090183 1.14449466 0.00000000 N -2.02522374 -0.00232855 0.00000000 C -2.79138760 -1.14882729 0.00000000 H -2.51468527 5.34409225 0.00000000 C -1.42824464 5.35169012 0.00000000 C 0.71143312 4.17950487 0.00000000 C 1.42986130 5.35108471 0.00000000 H 2.51629862 5.34302659 0.00000000 N 2.38485949 2.39653736 0.00000000 N 2.38384284 -2.40306253 0.00000000 N -2.38551105 -2.40205229 0.00000000 N -2.38449440 2.39754760 0.00000000 C 4.17487885 0.70323216 0.00000000 C 5.37335219 1.42227032 0.00000000 C 4.17457940 -0.71051581 0.00000000 H 5.36324606 2.50751548 0.00000000 C 5.37274801 -1.43006162 0.00000000 H 5.36218213 -2.51530241 0.00000000 H -5.36389763 -2.51303041 0.00000000 C -5.37400375 -1.42778525 0.00000000 C -4.17553042 -0.70874709 0.00000000 C -6.56396504 -0.70672917 0.00000000 C -4.17523096 0.70500088 0.00000000 C -6.56366622 0.70399480 0.00000000 H -7.51257024 -1.23629425 0.00000000 C -5.37339957 1.42454669 0.00000000 H -7.51204699 1.23396169 0.00000000 H -5.36283369 2.50978748 0.00000000 H -2.51695018 -5.34854151 0.00000000 C -1.43051286 -5.35659964 0.00000000 C -0.71208468 -4.18501979 0.00000000 C -0.72361911 -6.59000140 0.00000000 C 0.70966129 -4.18532095 0.00000000 C 0.72017686 -6.59030723 0.00000000 C 1.42759307 -5.35720505 0.00000000 H 2.51403371 -5.34960718 0.00000000 C 0.72296754 6.58448648 0.00000000 C 1.40362284 7.83216933 0.00000000 C -0.72082842 6.58479230 0.00000000 C 0.70996776 9.02152328 0.00000000 H 2.49102634 7.82967099 0.00000000 C -1.40095509 7.83276339 0.00000000 C -0.70679621 9.02182338 0.00000000 H 1.24787872 9.96552037 0.00000000 H -2.48835955 7.83072573 0.00000000 H -1.24430722 9.96604826 0.00000000 C 1.40030353 -7.83827832 0.00000000 C 0.70614465 -9.02733831 0.00000000 H 2.48770799 -7.83624065 0.00000000 C -1.40427440 -7.83768426 0.00000000 C -0.71061932 -9.02703821 0.00000000 H 1.24365566 -9.97156319 0.00000000 H -2.49167790 -7.83518592 0.00000000 H -1.24853029 -9.97103529 0.00000000 C 6.56331348 0.70121424 0.00000000 H 7.51191867 1.23077932 0.00000000 C 6.56301466 -0.70950973 0.00000000 H 7.51139543 -1.23947662 0.00000000 C -0.71031285 4.17980602 0.00000000 ========= gjf文件结束 |
2楼2009-08-15 13:02:30
4楼2009-08-18 11:09:41
ljhlj
木虫 (著名写手)
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5楼2009-08-19 22:48:33
