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标题: 求助：一个在Gaussian新手报错合集中未见的报错 [打印本页]

作者
Author: DoubeeTwT 时间: 2019-9-18 10:56
标题: 求助：一个在Gaussian新手报错合集中未见的报错
本帖最后由 DoubeeTwT 于 2019-9-18 10:58 编辑

      Item             Value    Threshold  Converged?
Maximum Force          0.009785    0.002500    NO
RMS    Force          0.001296    0.001667    YES
Maximum Displacement       NaN    0.010000    YES
RMS    Displacement       NaN    0.006667    YES
Predicted change in Energy=       NaN
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link  103 at Sun Sep 15 09:49:34 2019, MaxMem=  4294967296 cpu:       4.2
(Enter /lustre/home/acct-clswxl/software/g09.D.01/g09/l202.exe)
DSYEV returned Info=          2 IAlg= 2 N=    3 NDim=    3 NE2=          2.
Diagonalization in DiagDN failed.
Error termination via Lnk1e in /lustre/home/acct-clswxl/software/g09.D.01/g09/l202.exe at Sun Sep 15 09:49:34 2019.
Job cpu time:    2 days 21 hours 52 minutes 27.9 seconds.
File lengths (MBytes):  RWF= 477 Int=    0 D2E=    0 Chk= 137 Scr=    1

http://bbs.keinsci.com/thread-4829-1-1.html
在新手报错合集中的l202都是原子过近的报错，我没有找到我这个报错对应的原因

我通过构想搜索获得60个初始构想，然后统一用PM6-D3优化（因为有400个原子，太大了，只能用半经验），优化时使用了Cartesian
其中一部分统一都报这个错误，而剩下的都正常结束：
000005.log: Error termination via Lnk1e in /lustre/home/acct-clswxl/software/g09.D.01/g09/l202.exe at Sun Sep 15 09:49:34 2019.
000011.log: Error termination via Lnk1e in /lustre/home/acct-clswxl/software/g09.D.01/g09/l202.exe at Mon Sep 16 00:12:04 2019.
000015.log: Error termination via Lnk1e in /lustre/home/acct-clswxl/software/g09.D.01/g09/l202.exe at Mon Sep 16 03:48:08 2019.
000019.log: Error termination via Lnk1e in /lustre/home/acct-clswxl/software/g09.D.01/g09/l202.exe at Mon Sep 16 08:25:59 2019.
000022.log: Error termination via Lnk1e in /lustre/home/acct-clswxl/software/g09.D.01/g09/l202.exe at Mon Sep 16 12:56:17 2019.
000023.log: Error termination via Lnk1e in /lustre/home/acct-clswxl/software/g09.D.01/g09/l202.exe at Mon Sep 16 15:03:25 2019.
000032.log: Error termination via Lnk1e in /lustre/home/acct-clswxl/software/g09.D.01/g09/l202.exe at Tue Sep 17 03:14:23 2019.
000033.log: Error termination via Lnk1e in /lustre/home/acct-clswxl/software/g09.D.01/g09/l202.exe at Tue Sep 17 04:39:24 2019.
000036.log: Error termination via Lnk1e in /lustre/home/acct-clswxl/software/g09.D.01/g09/l202.exe at Tue Sep 17 11:30:15 2019.
000044.log: Error termination via Lnk1e in /lustre/home/acct-clswxl/software/g09.D.01/g09/l202.exe at Tue Sep 17 23:10:30 2019.
000051.log: Error termination via Lnk1e in /lustre/home/acct-clswxl/software/g09.D.01/g09/l202.exe at Wed Sep 18 05:52:38 2019.
000054.log: Error termination via Lnk1e in /lustre/home/acct-clswxl/software/g09.D.01/g09/l202.exe at Wed Sep 18 10:29:58 2019.

作者
Author: biogon 时间: 2019-9-18 11:55
对角化出错了，半经验完全可以用xtb做

作者
Author: DoubeeTwT 时间: 2019-9-18 12:22

biogon 发表于 2019-9-18 11:55
对角化出错了，半经验完全可以用xtb做

那我应该怎么处理消除对角化的错误呢？
xtb准备之后再学，现在先用Gaussian吧

作者
Author: sobereva 时间: 2019-9-18 18:07
拿最后的结构继续优化，去掉cartesian等非必须的关键词再试

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