CCL: How to get depolarization ratios values?
- From: zborowsk ~ chemia.uj.edu.pl
- Subject: CCL: How to get depolarization ratios values?
- Date: Sun, 9 Oct 2005 19:16:40 +0200 (CEST)
Sent to CCL by: zborowsk..chemia.uj.edu.pl
Dear JunJun Liu
Not only depolarization ratios vanished, also Raman Activities.
If you want to obtain Raman data for DFT methods you must use Freq=Raman
option in your input
Raman data are not calculated for DFT methods by default
Best regards
Kzys
>
> Sent to CCL by: "JunJun Liu" [ljjlp03:_:gmail.com]
> Dear CCLs:
>
> I knew from the test cases that doing freq calculation with G03 will get
> the depolarization ratios. However, when I perform a freq calculation
> on CH3CN with G03, there's no any depoloarization ratios produced. For
> example:
> ----------
> Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman
> scattering activities (A**4/AMU), depolarization ratios for plane and
> unpolarized incident light, reduced masses (AMU), force constants
> (mDyne/A), and normal coordinates:
> 1 2 3
> A" A' A'
> Frequencies -- 281.7028 281.9966
> 757.9365 Red. masses -- 3.5410 3.5427
> 6.5229 Frc consts -- 0.1656 0.1660
> 2.2078 IR Inten -- 0.0021 0.0021
> 4.8066 Atom AN X Y Z X Y Z
> X Y Z
> 1 6 0.00 0.00 0.40 0.41 0.00 0.00 0.00 0.26
>
> 0.00
> 2 7 0.00 0.00 -0.23 -0.23 0.00 0.00 0.00 0.34
>
> 0.00
> 3 6 0.00 0.00 -0.06 -0.06 0.00 0.00 0.00 -0.55
>
> 0.00
> 4 1 -0.01 -0.51 -0.29 -0.30 0.29 -0.01 -0.02 -0.41
>
> 0.04
> ----------
> As can be seen, only depolarization rasios lost. I'm wondering why does
> this happen and how to perform a depoloarzation ratios calculation. Any
> help will be highly appreciated!
>
> Here is my input file:
> ----------
> #p b3lyp/6-31g opt freq
>
> Title Card Required
>
> 0 1
> C 0 8.200000 0.000000 -9.250000
> N 0 8.200000 0.000000 Z1
> C 0 X1 0.000000 Z2
> H 0 X2 Y1 Z3
> H 0 X3 Y2 Z4
> H 0 X4 Y3 Z5
>
> Z1 -8.090000
> Z2 -10.790000
> Z3 -11.146666
> Z4 -11.146666
> Z5 -11.146667
> X1 8.200000
> X2 8.704403
> X3 8.704403
> X4 7.191194
> Y1 0.873652
> Y2 -0.873652
> Y3 0.000000
>
> -----------
>
> Best Regards!
>
> Liu
>
> --
> JunJun Liu
>
> College of Chemistry
> Central China Normal University
> WuHan 430079
> P.R. Chinalook
> up the X-Original-From: line in the mail header.--
Krzysztof Zborowski
Faculty of Chemistry
Jagiellonian University
3 Ingardena Street
30-060 Krakow
Poland
phone: +48(12)632-4888 ext. 2064 or 2067
fax: +48(12)634-05-15
email: zborowsk##chemia.uj.edu.pl
ICQ 158385743
gg 3817259
skype kzys70