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X教授木虫 (著名写手)
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[求助]
高斯qst2计算Helicene手性翻转过渡态（M-P）出错
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最近在计算几个手性分子的镜面翻转过渡态遇到了点问题，由于是第一次计算过渡态不太熟悉解决办法，还请各位大神给予指导，输入文件如下： %nprocshared=10 %mem=128GB %chk=hc-6-M-P-ts.chk #p opt=(maxcyc=300,calcfc,qst2,noeigen) rb3lyp/6-31g(d) hc-6-M 0 1 C 5.02570000 4.80940000 7.08210000 C 5.22880000 3.47670000 7.36870000 C 4.14240000 2.58710000 7.43170000 C 2.88210000 3.03870000 7.15080000 C 2.65270000 4.38940000 6.80800000 C 1.35960000 4.81850000 6.35910000 C 1.20760000 6.02850000 5.79180000 C 2.28160000 6.97470000 5.75200000 C 2.16180000 8.17670000 4.98900000 C 3.21530000 9.00940000 4.86350000 C 4.39300000 8.82010000 5.63850000 C 5.51370000 9.68680000 5.49380000 C 6.61760000 9.52800000 6.25760000 C 6.60150000 8.63980000 7.37500000 C 7.70760000 8.61200000 8.28820000 C 7.62580000 7.94510000 9.45770000 C 6.39110000 7.33720000 9.86420000 C 6.24060000 6.85180000 11.18690000 C 5.04390000 6.36360000 11.62650000 C 3.93490000 6.35980000 10.75930000 C 4.05980000 6.80530000 9.46020000 C 5.29600000 7.28220000 8.95780000 C 5.46110000 7.83850000 7.62320000 C 4.45290000 7.75890000 6.58170000 C 3.48630000 6.69630000 6.42980000 C 3.73400000 5.31710000 6.81290000 H 5.80080000 5.40540000 7.01470000 H 6.15150000 3.08790000 7.51710000 H 4.26660000 1.68310000 7.66890000 H 2.16250000 2.45990000 7.18040000 H 0.64290000 4.13010000 6.37970000 H 0.35070000 6.29220000 5.35220000 H 1.28580000 8.36380000 4.53230000 H 3.17070000 9.82680000 4.29150000 H 5.46470000 10.39640000 4.77480000 H 7.39350000 10.04430000 6.15820000 H 8.51860000 9.05250000 8.04050000 H 8.41630000 7.94950000 10.09900000 H 7.10120000 6.92660000 11.77550000 H 4.92410000 6.00740000 12.55880000 H 3.06110000 6.01000000 11.02890000 H 3.27300000 6.81140000 8.89530000 hc-6-P 0 1 C 5.02570000 4.80940000 -7.08210000 C 5.22880000 3.47670000 -7.36870000 C 4.14240000 2.58710000 -7.43170000 C 2.88210000 3.03870000 -7.15080000 C 2.65270000 4.38940000 -6.80800000 C 1.35960000 4.81850000 -6.35910000 C 1.20760000 6.02850000 -5.79180000 C 2.28160000 6.97470000 -5.75200000 C 2.16180000 8.17670000 -4.98900000 C 3.21530000 9.00940000 -4.86350000 C 4.39300000 8.82010000 -5.63850000 C 5.51370000 9.68680000 -5.49380000 C 6.61760000 9.52800000 -6.25760000 C 6.60150000 8.63980000 -7.37500000 C 7.70760000 8.61200000 -8.28820000 C 7.62580000 7.94510000 -9.45770000 C 6.39110000 7.33720000 -9.86420000 C 6.24060000 6.85180000 -11.18690000 C 5.04390000 6.36360000 -11.62650000 C 3.93490000 6.35980000 -10.75930000 C 4.05980000 6.80530000 -9.46020000 C 5.29600000 7.28220000 -8.95780000 C 5.46110000 7.83850000 -7.62320000 C 4.45290000 7.75890000 -6.58170000 C 3.48630000 6.69630000 -6.42980000 C 3.73400000 5.31710000 -6.81290000 H 5.80080000 5.40540000 -7.01470000 H 6.15150000 3.08790000 -7.51710000 H 4.26660000 1.68310000 -7.66890000 H 2.16250000 2.45990000 -7.18040000 H 0.64290000 4.13010000 -6.37970000 H 0.35070000 6.29220000 -5.35220000 H 1.28580000 8.36380000 -4.53230000 H 3.17070000 9.82680000 -4.29150000 H 5.46470000 10.39640000 -4.77480000 H 7.39350000 10.04430000 -6.15820000 H 8.51860000 9.05250000 -8.04050000 H 8.41630000 7.94950000 -10.09900000 H 7.10120000 6.92660000 -11.77550000 H 4.92410000 6.00740000 -12.55880000 H 3.06110000 6.01000000 -11.02890000 H 3.27300000 6.81140000 -8.89530000 计算在l202处出错，log文件最后一段的内容是： Small interatomic distances encountered: 42 1 Problem with the distance matrix. Error termination via Lnk1e in /home/optapps/g09/l202.exe at Fri Mar 31 00:26:48 2017. Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 初始结构来自于单晶文件，就没有进行详细优化，直接输入的坐标，由于第一次尝试此类计算，所以不太清楚具体解决办法，还请各位大神提点一下，多谢。  hc-6.jpg |
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建议自己猜个过渡态构象用qst3。。。。这个应该是l202根据你的输入产生过渡态坐标时出错了，写的是原子间距过短。当然反应物和生成物的构象最好也还是优化一下 发自小木虫Android客户端 |
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X教授2楼2017-04-02 20:10:31
X教授
木虫 (著名写手)
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3楼2017-04-03 22:18:53
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4楼2020-02-19 00:11:38
