Hi all
I posted a question at the NWChem forum
(http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id644/Do_I_have_an_imaginary_frequency....html),
and they suggested I get in touch with the Avogadro developers.
In a B3LYP/cc-pvtz frequency calculation, the log file lists:
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------
-----------------
1 -32.993 || 0.001 0.000 -0.009
2 0.000 || -0.001 0.002 0.012
3 0.000 || 0.000 -0.023 0.001
4 0.000 || 0.000 0.009 0.001
5 0.000 || -0.001 -0.003 0.017
6 0.000 || 0.000 0.011 0.001
7 0.000 || 0.006 0.000 -0.074
8 56.848 || 0.000 0.000 0.000
9 77.476 || -0.030 -0.001 0.393
10 116.618 || -0.244 -0.001 -0.019
11 154.375 || 0.000 0.000 0.000
12 250.918 || -0.001 0.387 0.002
When I try to visualize the file in Avogadro, it does not show me this
-32.99 cm-1 imaginary vibration. Is this expected behavior?
Thanks and regards.
--
Andrew Yeung
Donald J. Darensbourg Research Group
Department of Chemistry, Texas A&M University
3255 TAMU
College Station, TX 77843-3255
Tel: 979 845 4837
Fax: 979 845 0158
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