[CPMD-list] vibrational analysis
Holger Langer
holger.langer at theochem.ruhr-uni-bochum.de
Tue Feb 11 17:40:10 CET 2003
On Tue, Feb 11 at 21:40:25, Rongjian Sa wrote:
Dear Rongjian,
that's not a problem of your calculation. The keyword 'VIBRATIONAL
ANALYSIS' does not calculate intensities. I think the calculation of
intensities is not possible in CPMD, but I don't know the 3.7
version. The intensities in the 'VIB.log' files are zero, because
otherwise the visualisation program could be confused.
yours
Holger
> Dear everone,
> I found all the IR intensities in VIB.log file are zero when I try
> to calculation the IR of Nh4+ ion by CPMD 3.7. Also when I have to
> calculation some other systems, I have met the same problem. So I
> wander who can tell me how to modify my calculation?
> Thank you !
> Sincerely yours,
> Rongjian
> Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
> Raman scattering activities (A**4/AMU), Raman depolarization ratios,
> reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
> 1 2 3
> ?A ?A ?A
> Frequencies -- 142.9800 188.9340 237.2614
> Red. masses -- 0.0000 0.0000 0.0000
> Frc consts -- 0.0000 0.0000 0.0000
> IR Inten -- 0.0000 0.0000 0.0000
> Raman Activ -- 0.0000 0.0000 0.0000
> Depolar -- 0.0000 0.0000 0.0000
> Atom AN X Y Z X Y Z X Y Z
> 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
> 2 1 0.00 -0.35 -0.50 -0.35 0.00 0.00 -0.50 0.00 0.00
> 3 1 0.00 -0.35 0.50 -0.35 0.00 0.00 0.50 0.00 0.00
> 4 1 0.00 0.35 0.00 0.35 0.00 0.50 0.00 -0.50 0.00
> 5 1 0.00 0.35 0.00 0.35 0.00 -0.50 0.00 0.50 0.00
> 4 5 6
> ?A ?A ?A
> Frequencies -- 1424.1173 1425.3566 1439.0028
> Red. masses -- 0.0000 0.0000 0.0000
> Frc consts -- 0.0000 0.0000 0.0000
> IR Inten -- 0.0000 0.0000 0.0000
> Raman Activ -- 0.0000 0.0000 0.0000
> Depolar -- 0.0000 0.0000 0.0000
> Atom AN X Y Z X Y Z X Y Z
> 1 7 0.00 -0.38 0.00 -0.38 0.00 0.00 0.00 0.00 -0.38
> 2 1 0.00 0.13 0.30 0.57 0.00 0.00 0.00 0.30 0.35
> 3 1 0.00 0.13 -0.30 0.57 0.00 0.00 0.00 -0.30 0.35
> 4 1 0.00 0.57 0.00 0.14 0.00 0.30 0.30 0.00 0.35
> 5 1 0.00 0.57 0.00 0.13 0.00 -0.30 -0.30 0.00 0.35
> 7 8 9
> ?A ?A ?A
> Frequencies -- 1659.8740 1663.5970 3252.0807
> Red. masses -- 0.0000 0.0000 0.0000
> Frc consts -- 0.0000 0.0000 0.0000
> IR Inten -- 0.0000 0.0000 0.0000
> Raman Activ -- 0.0000 0.0000 0.0000
> Depolar -- 0.0000 0.0000 0.0000
> Atom AN X Y Z X Y Z X Y Z
> 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
> 2 1 0.50 0.00 0.00 0.00 -0.29 -0.41 0.00 0.41 -0.29
> 3 1 -0.50 0.00 0.00 0.00 0.29 -0.41 0.00 -0.41 -0.29
> 4 1 0.00 -0.50 0.00 0.29 0.00 0.41 -0.40 0.00 0.29
> 5 1 0.00 0.50 0.00 -0.29 0.00 0.41 0.40 0.00 0.29
> 10 11 12
> ?A ?A ?A
> Frequencies -- 3348.2276 3350.0631 3352.6946
> Red. masses -- 0.0000 0.0000 0.0000
> Frc consts -- 0.0000 0.0000 0.0000
> IR Inten -- 0.0000 0.0000 0.0000
> Raman Activ -- 0.0000 0.0000 0.0000
> Depolar -- 0.0000 0.0000 0.0000
> Atom AN X Y Z X Y Z X Y Z
> 1 7 0.00 0.29 0.00 0.29 0.00 0.00 0.00 0.00 -0.29
> 2 1 0.00 -0.55 0.40 0.01 0.00 0.00 0.00 -0.39 0.27
> 3 1 0.00 -0.55 -0.40 0.01 0.00 0.00 0.00 0.39 0.26
> 4 1 0.00 0.01 0.00 -0.55 0.00 0.40 -0.40 0.00 0.27
> 5 1 0.00 0.01 0.00 -0.55 0.00 -0.40 0.40 0.00 0.27
> Normal termination of Gaussian 98.
--
=======================================================================
Holger Langer e-mail: holger.langer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26754
Ruhr-Universitaet Bochum - NBCF 03/297 Fax: ++49 (0)234/32-14045
D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de
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