[CPMD-list] vibrational analysis
Rongjian Sa
rjsa at mail.shcnc.ac.cn
Tue Feb 11 14:40:25 CET 2003
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.
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