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[求助]
過渡態(tài)計算
|
| 要做一個A+B→C過渡態(tài)計算，但不知道反應(yīng)物和產(chǎn)物坐標(biāo)怎么輸，哪位蟲友做過相關(guān)的計算，能不能發(fā)個例子給我看看，想了解下相關(guān)的格式。 |
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【答案】應(yīng)助回帖
rock0927(金幣+2): 多謝 2011-06-02 22:29:45
|
以DA反應(yīng)為例 直接求過渡態(tài)TS %chk=c2h4_c4h6_ts %nproc=1 %mem=6mw # opt=(ts,calcfc) freq=noraman b3lyp/6-31g* Title Card Required 0 1 C -0.37960200 1.41026100 0.50972400 H -0.06409400 1.04025400 1.48028400 H -0.26589500 2.48067200 0.40089100 C -1.26020300 0.70558300 -0.28508700 H -1.84635800 1.22289600 -1.04415700 C -1.26023800 -0.70552500 -0.28508700 H -1.84641800 -1.22280900 -1.04415900 C -0.37967300 -1.41024700 0.50972300 H -0.06414500 -1.04025600 1.48028200 H -0.26601500 -2.48066300 0.40088700 C 1.45648200 0.69084700 -0.25401700 H 1.98402400 1.24692000 0.51079100 H 1.29283800 1.24312300 -1.17152100 C 1.45645300 -0.69091000 -0.25401800 H 1.29278400 -1.24317800 -1.17152200 H 1.98396500 -1.24700700 0.51079200 qst2 %chk=c2h4_c4h6_qst2 %nproc=1 %mem=6mw # opt=(calcfc,qst2) freq=noraman b3lyp/6-31g* Title Card Required 0 1 C -3.17791906 1.13289796 -1.01187682 H -2.64475531 0.20519304 -1.01187682 H -4.24791906 1.13289796 -1.01187682 C -2.50264475 2.30787525 -1.01187682 H -3.03580850 3.23558018 -1.01187682 C -0.96264475 2.30787525 -1.01187682 H -0.42948100 3.23558018 -1.01187682 C -0.28040135 1.13693077 -1.01187682 H -0.80804382 0.20607449 -1.01187682 H 0.78957977 1.14328807 -1.01187682 C -2.59776413 0.98894279 1.10133233 H -3.14031063 0.06692559 1.12200992 H -3.12699887 1.91846375 1.07302387 C -1.24260873 0.98347968 1.11087410 H -0.70006223 1.90549689 1.09019651 H -0.71337398 0.05395873 1.13918256 Title Card Required 0 1 C 1.41432400 0.09460100 0.31826800 H 1.42370000 0.10775400 1.42899000 H 2.47445600 0.12780100 0.00402400 C 0.66866000 1.30146700 -0.16992700 H 1.26438900 2.14276400 -0.50621500 C -0.66890700 1.30134300 -0.16992700 H -1.26479300 2.14252900 -0.50621700 C -1.41434600 0.09433800 0.31826600 H -1.42372700 0.10749400 1.42898900 H -2.47448400 0.12734000 0.00402000 C 0.77040400 -1.21422100 -0.17552700 H 1.14229400 -2.05288100 0.44176200 H 1.12544800 -1.41421500 -1.20543600 C -0.77017000 -1.21437000 -0.17552800 H -1.12517200 -1.41443600 -1.20543700 H -1.14189800 -2.05310200 0.44176200 qst3 %chk=c2h4_c4h6_qst3 %nproc=1 %mem=6mw # opt=(calcall,qst3,noeigentest) freq=noraman pm6 Title Card Required 0 1 C -3.17791906 1.13289796 -1.01187682 H -2.64475531 0.20519304 -1.01187682 H -4.24791906 1.13289796 -1.01187682 C -2.50264475 2.30787525 -1.01187682 H -3.03580850 3.23558018 -1.01187682 C -0.96264475 2.30787525 -1.01187682 H -0.42948100 3.23558018 -1.01187682 C -0.28040135 1.13693077 -1.01187682 H -0.80804382 0.20607449 -1.01187682 H 0.78957977 1.14328807 -1.01187682 C -2.59776413 0.98894279 1.10133233 H -3.14031063 0.06692559 1.12200992 H -3.12699887 1.91846375 1.07302387 C -1.24260873 0.98347968 1.11087410 H -0.70006223 1.90549689 1.09019651 H -0.71337398 0.05395873 1.13918256 Title Card Required 0 1 C 1.41432400 0.09460100 0.31826800 H 1.42370000 0.10775400 1.42899000 H 2.47445600 0.12780100 0.00402400 C 0.66866000 1.30146700 -0.16992700 H 1.26438900 2.14276400 -0.50621500 C -0.66890700 1.30134300 -0.16992700 H -1.26479300 2.14252900 -0.50621700 C -1.41434600 0.09433800 0.31826600 H -1.42372700 0.10749400 1.42898900 H -2.47448400 0.12734000 0.00402000 C 0.77040400 -1.21422100 -0.17552700 H 1.14229400 -2.05288100 0.44176200 H 1.12544800 -1.41421500 -1.20543600 C -0.77017000 -1.21437000 -0.17552800 H -1.12517200 -1.41443600 -1.20543700 H -1.14189800 -2.05310200 0.44176200 Title Card Required 0 1 C 0.39335100 -1.40752200 0.50945100 H 0.07415700 -1.04074500 1.48001500 H 0.28923500 -2.47884000 0.39989000 C 1.26702700 -0.69422900 -0.28512700 H 1.85846600 -1.20567200 -1.04409200 C 1.25346800 0.71680900 -0.28478600 H 1.83499300 1.23987800 -1.04346600 C 0.36574900 1.41309100 0.50971100 H 0.05414500 1.04053600 1.48056200 H 0.24248700 2.48246500 0.40066900 C -1.45041500 -0.70335800 -0.25427100 H -1.97290400 -1.26432600 0.51044000 H -1.28115600 -1.25385900 -1.17177300 C -1.46240700 0.67835900 -0.25370700 H -1.30467900 1.23254800 -1.17112400 H -1.99537500 1.22910700 0.51125200 |
2樓2011-06-02 20:10:00
3樓2011-06-02 22:30:11
4樓2011-06-02 22:41:17
5樓2011-06-03 00:03:20
6樓2011-06-03 08:35:08
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