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标题: 跑irc不动就结束 [打印本页]

作者
Author: Abbie 时间: 2015-8-20 11:16
标题: 跑irc不动就结束
各位老师好！我跑IRC，forward 和 reverse都是一个点都没就正常结束了，结构根本没有变化，过渡态也没问题，这是什么原因呢？请赐教。不甚感激！

作者
Author: sobereva 时间: 2015-8-20 12:41
你先看最后提示什么，是什么原因导致提前停止

作者
Author: Abbie 时间: 2015-8-20 17:49
Rotational constants (GHZ):    0.0477068    0.0419726    0.0367025
Leave Link  202 at Thu Aug 20 12:04:03 2015, MaxMem=  4026531840 cpu:       0.4
(Enter /opt/g09.d01/g09/l9999.exe)

This type of calculation cannot be archived.

QED = W**5 (WHICH WAS WHAT WE WANTED)
Job cpu time:    0 days  5 hours  9 minutes 41.3 seconds.
File lengths (MBytes):  RWF= 1571 Int=    0 D2E=    0 Chk= 158 Scr=    1
Normal termination of Gaussian 09 at Thu Aug 20 12:04:05 2015.

这是最后的几行，请查看。谢谢哈

作者
Author: sobereva 时间: 2015-8-20 19:07
再往前看，如果说检测到了极小点而自动停止，说明过渡态定位精度不够。
用int=ultrafine结合tight收敛限重新定位过渡态再做IRC，还不行就calcall，还不行就加大IRC步长往往也能解决，但所得曲线就没那么光滑了。

作者
Author: Abbie 时间: 2015-8-20 19:58

sobereva 发表于 2015-8-20 19:07
再往前看，如果说检测到了极小点而自动停止，说明过渡态定位精度不够。
用int=ultrafine结合tight收敛限重 ...

# OF POINTS ALONG THE PATH = 1
  # OF STEPS = 1

PES minimum detected on this side of the pathway.
Magnitude of the gradient =    0.0000031
Calculation of FORWARD path complete.
Reaction path calculation complete.

Energies reported relative to the TS energy of    -2955.323169
--------------------------------------------------------------------------
Summary of reaction path following
--------------------------------------------------------------------------
                     Energy RxCoord
1                   0.00000 0.00000
2                   0.00000 0.00015
--------------------------------------------------------------------------

Total number of points:                   1
Total number of gradient calculations:    1
Total number of Hessian calculations:    0
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
Leave Link  123 at Thu Aug 20 12:04:02 2015, MaxMem=  4026531840 cpu:       54.8
(Enter /opt/g09.d01/g09/l202.exe)
Symmetry turned off by external request.
Stoichiometry C54H40IIrOP2
Framework group  C1[X(C54H40IIrOP2)]
Deg. of freedom 291
Full point group                C1    NOp 1
                        Input orientation:

这是往前看的上面几行，请查看

作者
Author: sobereva 时间: 2015-8-20 22:09

Abbie 发表于 2015-8-20 19:58
# OF POINTS ALONG THE PATH = 1
# OF STEPS = 1

就是我前面说的情况，PES minimum detected on this side of the pathway

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