[molpro-user] Imaginary Vibration Number problem
MHT
mht at mrdlab.icas.ac.cn
Wed Apr 26 09:27:21 BST 2006
Hi,
I want to optg a TS and do path.
After the TS optg was finished, I did a "FREQUENCIES CALCULATION" and got
the following result:
Imaginary Vibration Wavenumber
Nr [1/cm]
1 433.47
2 9.94
3 4.65
4 0.27
Low Vibration Wavenumber
Nr [1/cm]
1 0.13
2 0.55
3 9.27
Vibration Wavenumber
Nr [1/cm]
1 337.56
2 524.03
3 790.54
4 978.88
5 1038.20
6 1152.69
7 1255.09
8 1369.59
9 1508.53
10 1530.86
11 3077.24
12 3110.94
13 3161.49
14 3341.03
There are four Imaginary Vibration. In classroom, I was told that the
small imaginary vibrations usually came/originate from algebraic method of
the calculation-package, and usually could be negligent.
However, when I go on further path calculation, molpro told me that "
Combined Powell-Murtagh-Sargent Update of Hessian
Quadratic Steepest Descent - Reaction Path Following using updated
Hessian
Hessian eigenvalues: -0.035860 0.007064 0.048450 0.111188 0.135029
0.218905 0.274357 0.320069 0.332180 0.343727
0.351616 0.363499 0.387132 0.394537 0.618873
IDIR=-1 requested but starting point is not a stationary point. Gradient
norm= 0.78D-04 Step length= 0.30D-02
? Error
? Not a stationary point
? The problem occurs in QsdPath2
CURRENT STACK: MAIN "
Does this mean that molpro cannot accept/tolerate the three small
Imaginary Vibration?
By the way, where these three imaginary vibration came from and how to
avoid it?
Thanks!
yours sincerely
MHT
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