标题: 关于在显式溶剂下优化分子的问题 [打印本页] 作者Author: TMULYU 时间: 2021-1-2 16:28 标题: 关于在显式溶剂下优化分子的问题 Iwonder if some of the intramolecular H-bonding would survive in an aqueousenvironment e.g. in the presence of explicit water molecules. The H-bondingwith explicit water molecules would lead to shifts in some of the vibrationalmodes that were not observed in the single molecule gas-phase structure andthis might hamper the proposed identification of the different conformers.审稿人提出了如上的评论，然后我建立了显式水分子溶剂模型，可是在DFT优化时。一直出现l202报错。
想请教各位大神如何应对审稿人的这个建议 拜托了
作者Author: 喵星大佬 时间: 2021-1-2 16:57
上输入输出文件作者Author: TMULYU 时间: 2021-1-2 17:09
输出文件太大 我已上传图片
报错内容如下：
Item Value Threshold Converged?
Maximum Force 0.021390 0.000450 NO
RMS Force 0.001826 0.000300 NO
Maximum Displacement NaN 0.001800 YES
RMS Displacement NaN 0.001200 YES
Predicted change in Energy= NaN
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
DSYEV returned Info= 2 IAlg= 2 N= 3 NDim= 3 NE2= 2.
Diagonalization in DiagDN failed.
Error termination via Lnk1e in /public/home/users/cauc001/g16/l202.exe at Sat Jan 2 02:13:42 2021.
Job cpu time: 46 days 20 hours 6 minutes 59.5 seconds.
Elapsed time: 1 days 11 hours 28 minutes 13.6 seconds.
File lengths (MBytes): RWF= 669 Int= 0 D2E= 0 Chk= 92 Scr= 1 作者Author: sobereva 时间: 2021-1-2 17:20