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flyskysky

银虫 (正式写手)

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虫号: 216661
注册: 2006-03-11
性别: GG
专业: 应用有机化学

[交流] 【求助】如何才能得到限定的优化结构（None H bond),谢谢！

【求助】

我用guassian 3-21G，gen基组得到化合物的优化结构，发现了两个氢键，投稿后审稿说
You should show how much energy the calculated hydrogen-bonding structure is stabilized further than the other structures without intramolecular non-covalent interaction.
要求我用计算证明带分子内氢键的构象比不带氢键的构象稳定。

那如何才能做限定得到一个不带氢键的优化呢。请指点一下，不胜感激！！！！！

一开始的gjf文件如下！（如何才能做限定得到一个不带氢键的优化呢，我刚开始学，不知道如何限制）
%mem=512MB
# opt b3lyp/gen scf=(maxcycle=300,xqc) pseudo=read

Title Card Required

0 1
C                3.07598000 2.65938900 0.08110700
C                1.83648900 1.98093400 0.33445900
C                2.00913500 1.14746500 1.49348900
C                3.36186100 1.30023200 1.94402100
C                4.02358000 2.23465800 1.07446200
C                3.26094900 -0.19425600 -2.01921700
C                2.92452500 -1.22870600 -1.06874900
C                4.06849400 -1.41926000 -0.20181800
C                5.09683900 -0.52785500 -0.63621200
C                4.59873300 0.22462400 -1.75849900
Fe                3.37488800 0.57614100 -0.05549200
C                1.62271900 -1.88388300 -1.03584400
C                1.39973300 -2.98495200 -0.00607600
C                1.02771700 -2.40583900 1.38052200
C                -0.22369600 -1.51900600 1.46312600
N                -1.06963300 -1.51865700 0.39436100
C                -2.28584700 -0.68164200 0.42308400
C                -3.47267700 -1.47017400 -0.15471300
C                -4.79651000 -0.68211800 -0.09658800
N                -4.57443900 0.72825700 -0.59145900
C                -3.30916000 1.53066600 -0.38767800
C                -2.08434200 0.59544200 -0.41750800
H                -2.43513900 -0.42921400 1.47445200
O                -0.43520400 -0.84951100 2.50046600
O                0.69587700 -1.54935900 -1.80906200
H                2.30439900 -3.59120700 0.09803900
H                0.59420100 -3.62950600 -0.37116500
H                1.85470100 -1.80600600 1.76887200
H                0.87001100 -3.23329600 2.08446900
H                -3.60137600 -2.41135500 0.39076500
H                -3.24628000 -1.71186300 -1.20207400
H                -1.87349500 0.29513600 -1.45198200
H                -1.21785500 1.15104700 -0.04276000
H                -0.73649000 -1.82225600 -0.52546000
H                5.13986200 0.99051000 -2.29144800
H                6.07168200 -0.42073500 -0.18691800
H                4.14094500 -2.11195200 0.62127600
H                2.60039900 0.16940600 -2.78901000
H                3.27116100 3.34544300 -0.72834400
H                5.05232300 2.55164400 1.14614500
H                3.80584000 0.80033600 2.79086600
H                1.24444500 0.54334900 1.96020100
H                0.93223700 2.07475300 -0.24552400
H                -5.19353647 -0.63847018 0.89606745
H                -3.27429827 2.22937253 -1.19730374
H                -3.38561389 2.06104031 0.53847420
H                -5.52360744 -1.11179747 -0.75355440
H                -5.40679798 1.27955979 -0.64841302

C  H O N  0
6-31g*
****
Fe 0
LANL2DZ
****

Fe 0
LANL2DZ

[ Last edited by flyskysky on 2009-7-11 at 08:01 ]

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