CCL: How to get depolarization ratios values?
- From: "JunJun Liu" <ljjlp03*gmail.com>
- Subject: CCL: How to get depolarization ratios values?
- Date: Sun, 09 Oct 2005 22:32:44 +0800
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. China