Re: CCL:Gaussian error



This may happen when the potential well is sharp enough,according to my physical intuition.Under this situation,you have a large force but small displacement.
 Error termination request processed by link 9999.
 Error termination via Lnk1e in C:\G98W\l9999.exe.
 
This error often happens when the number of steps has exceeded the maximum number of steps allowed.
 cheers,
 Bin
 
 From: "Mus Musculus" <musmu (- at -) hotmail.com>
 To: CHEMISTRY (- at -) ccl.net
 Subject: CCL:Gaussian error
 Date: Fri, 10 May 2002 15:45:40 +0200
 Dear all,
 
I'm trying to locate some transition states with g98, and I find quite often
 an error message that reads so:
         Item               Value     Threshold  Converged?
 Maximum Force            0.030792     0.000450     NO
 RMS     Force            0.009409     0.000300     NO
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES
 Predicted change in Energy= 0.000000D+00
                                (...)
 Error termination request processed by link 9999.
 Error termination via Lnk1e in C:\G98W\l9999.exe.
 Does it have any meaning to have forces but no associated displacement?
 (What kind of point is this? What is happening, do the displacements cancel
 each other or something like that? ) Should I do something besides trying a
 new geometry guess?
 I will thank any kind of help provided, and by the way, does anyone know if
 there is a place where the gaussian errors are explained?
 Thank you all,
 Regards,
 Viv
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