Gaussian convergence problem
- From: "tianxiao young" <txyoung;at;hotmail.com>
- Subject: Gaussian convergence problem
- Date: Fri, 11 Jan 2002 03:42:27 +0000
Dear all,
I have met a big convergence problem when I am runing Gaussian98 DFT.
During
my opt calculation, one step is very close to convergence, but suddenly
the
next step becomes difficult to get convergence. How should I deal with
this
problem? Your help is greatly appreciated.
Two neighboured calculation steps are shown as follows:
Item Value Threshold Converged?
Maximum Force 0.002504 0.000450 NO
RMS Force 0.000534 0.000300 NO
Maximum Displacement 0.000001 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Item Value Threshold Converged?
Maximum Force 0.002504 0.000450 NO
RMS Force 0.000534 0.000300 NO
Maximum Displacement 1.370897 0.001800 NO
RMS Displacement 0.331103 0.001200 NO
I am looking forward to your reply.
txyoung
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