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丫丫兮兮1991

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[求助] 分子間氫鍵已有1人參與

最近在算兩個(gè)分子間氫鍵的鍵能，但在優(yōu)化這兩個(gè)分子體系的時(shí)候，老是出現(xiàn)L502錯(cuò)誤，我覺(jué)得應(yīng)該是這兩個(gè)分子間的構(gòu)型擺的不對(duì)，不知道大家有沒(méi)有什么快速擺對(duì)分子構(gòu)型的方法，急求呀！�。。。�！

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1樓 2015-06-16 17:19:44

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kong890109

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C                4.81015400 -2.57142100 -1.71779900
H                5.59885400 -2.18129200 -1.03773000
H                5.33150000 -2.85150500 -2.65976100
C                4.15456200 -3.12652200 1.36400700
N                3.77108400 -1.70212200 1.21968000
C                2.56698200 -1.14471200 1.68178100
O                2.53437300 0.06421400 1.89500700
N                1.40796300 -2.97350300 2.89764700
H                0.87877000 -2.70235500 3.72892000
O                -1.09794600 -4.19090000 0.96953000
H                -1.52773700 -3.44238700 1.42582100
C                3.82787700 -1.44763900 -2.05441500
O                2.64191000 -1.56879900 -2.28988700
O                4.49450000 -0.28680000 -2.11707000
H                3.91605600 0.61287100 -2.23591800
N                4.19089500 -3.77414800 -1.15497200
H                3.76683900 -4.39480000 -1.84832200
C                3.77330600 -4.00606300 0.15712800
O                3.16188600 -5.05260500 0.35127100
C                1.25083100 -1.93178000 1.83504900
H                0.51215100 -1.15196900 2.14986000
C                0.74944800 -2.62215400 0.55522700
H                1.51078000 -2.63571800 -0.24708400
H                -0.09731100 -2.07668200 0.10608500
C                0.32847300 -4.04608300 0.95948400
H                0.64604400 -4.82453700 0.23783400
C                0.91082900 -4.28124100 2.36954200
H                1.77972400 -4.97294300 2.30274100
H                0.16926800 -4.75468700 3.03448300
C                6.14971000 -1.70238400 1.74005300
H                7.04956300 -1.50933400 1.13445400
H                6.43024300 -1.47999900 2.78384700
C                4.97843300 -0.81507900 1.29638700
H                4.79785300 0.02411900 1.99777700
H                5.13877100 -0.35574200 0.29859000
C                5.68160900 -3.16287900 1.60756600
H                6.21312000 -3.68063600 0.79181000
H                5.90644600 -3.73648600 2.52212100
H                3.61480500 -3.57164700 2.24187600
C                5.01473100 3.61201100 -2.12329600
C                4.14371000 2.95725600 -1.23620800
C                4.30601700 3.09312000 0.15431000
C                5.34207300 3.88692400 0.64766100
C                -0.39043400 1.35227300 -1.86130000
C                0.92255400 1.27803200 -2.15250200
C                -4.57974200 -0.57688100 -0.13490800
C                -5.02588600 -0.74153600 -1.46469500
C                -4.56977300 0.15035100 -2.46404300
C                -3.66031600 1.15127900 -2.14025200
C                -3.67578600 0.43725800 0.17184500
C                -3.18578000 1.29711300 -0.82545100
C                -7.92355400 -4.56003900 -0.46724200
C                -7.59459500 -3.37947600 -1.13553100
C                -6.26549600 -2.91416500 -1.10623400
C                -5.27495100 -3.64132600 -0.42443000
C                -5.62649800 -4.81502200 0.24359800
C                -6.94656600 -5.27804400 0.22877200
N                -5.96239100 -1.72191300 -1.83126500
C                -2.20785600 2.35921700 -0.48421500
C                -0.94561300 2.40807600 -1.00135400
C                -2.71091900 3.35912400 0.48729200
C                -3.89037800 4.07387500 0.21170900
C                -4.39826400 5.01535600 1.10727500
C                -3.70822500 5.23969600 2.32894600
C                -2.04148500 3.58680600 1.69841500
C                -2.53663200 4.51307200 2.61427200
N                -4.13370500 6.24725600 3.22472500
C                -5.64510100 5.77696000 0.77832000
C                -0.02911800 3.51616300 -0.70247800
C                1.87888300 2.27022800 -1.62751400
N                3.16141000 2.06660600 -1.77404900
C                6.21056900 4.54592400 -0.22990400
C                6.04427600 4.40515300 -1.61118500
C                1.28355600 3.45904400 -0.99181800
H                4.88574200 3.49613000 -3.19700000
H                3.62828600 2.56374200 0.83034600
H                5.47249200 3.99464400 1.72329000
H                -1.08479100 0.60491600 -2.24939100
H                1.33360300 0.46585700 -2.76086400
H                -4.96607800 -1.22159900 0.65179300
H                -4.92011000 0.04959400 -3.48804200
H                -3.31014000 1.83285600 -2.91605200
H                -3.35171500 0.57699800 1.20345200
H                -8.95123800 -4.92020500 -0.48707900
H                -8.36189100 -2.82113700 -1.66507200
H                -4.23172900 -3.31641600 -0.43462700
H                -4.85682000 -5.37791000 0.77157900
H                -7.20990000 -6.19450700 0.75074800
H                -6.42582400 -1.61253100 -2.72822200
H                -4.41522000 3.88561100 -0.72517200
H                -1.13038800 3.03442500 1.92880800
H                -2.00434300 4.68377200 3.54739300
H                -5.11683400 6.48010500 3.19881800
H                -3.79718000 6.15685500 4.17396600
H                -6.02997500 5.52622800 -0.21885500
H                -6.45391400 5.56495800 1.49109900
H                -5.46410200 6.86238100 0.78300300
H                -0.46283000 4.40802900 -0.24508000
H                7.01402800 5.16525500 0.16145800
H                6.72092100 4.91572700 -2.29445100
H                1.95594600 4.28664000 -0.76762200
這個(gè)體系太大，算了一步，沒(méi)報(bào)錯(cuò)。

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10樓2015-06-18 08:49:48

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zhou2009

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要針對(duì)你的具體分子才能試擺。

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2樓2015-06-16 17:44:43

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kong890109

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gaussview 用刷子刷，用半經(jīng)驗(yàn)方法先跑。

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3樓2015-06-16 22:13:19

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丫丫兮兮1991

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引用回帖:

3樓: Originally posted by kong890109 at 2015-06-16 22:13:19
gaussview 用刷子刷，用半經(jīng)驗(yàn)方法先跑。

是在hyperchem里用半經(jīng)驗(yàn)法優(yōu)化嘛？

[ 發(fā)自手機(jī)版 http://www.gaoyang168.com/3g ]

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4樓2015-06-16 22:33:42

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