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haoguoyu

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dashuaigema

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【答案】应助回帖

Item               Value     Threshold  Converged?
Maximum Force            0.000401     0.000450     YES
RMS     Force            0.000178     0.000300     YES
Maximum Displacement     0.010503     0.001800     NO
RMS     Displacement     0.003163     0.001200     NO
Rarely, the coordinate system itself may be at fault. If z-matrix coordinates are being used, then in some cases, poor choices can be made, which result in angles, or three consecutive atoms of the four atoms used to define a torsion angle (dihedral angle) may be collinear (the angle is close to 0 or 180 degrees), which can give problems. In this case one can either formulate a better z-matrix or use the default redundant internal coordinates.
If these methods fail, another option would be to change the optimization method from the default to another type, such as opt=ef (if the number of variables is less than 50) or opt=gdiis (for floppy molecules).

------from http://www.ace-net.ca/wiki/Gaussian_Error_Messages#Link_9999
5楼2013-11-11 10:58:41
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zhuzunwei

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为什么不计算一下频率,看看有没有虚频?
2楼2013-11-07 14:17:35
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haoguoyu

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3楼2013-11-07 15:15:30
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marson

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最后是normal termination吗
思想有多远,我们就能走多远~
4楼2013-11-10 14:15:30
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