Vibrational Analysis Problems
StKolev
sko... at mnet.bg
Wed Nov 16 09:06:05 UTC 2011
Dear CP2K users/developers
I have a problem analysing vibrational frequencies of a chosen atom. I
am performing vibrational analysis of the simple molecule: trimethyl
phosphate, and I want to analyse the valent vibration P=O. For this
reason my input is:
&VIBRATIONAL_ANALYSIS
NPROC_REP 80
INTENSITIES
&MODE_SELECTIVE
&INVOLVED_ATOMS
INVOLVED_ATOMS 2
&END
&END
Where the involved atom "2" is the oxygen atom from P=O. Unfortunately
in the output I get lots of frequencies, including C-H vibrations in
3000 cm-1. I tried adding the phosphorous atom in the INVOLVED_ATOMS,
but the same problem occured. I also tried the same thing on other
molecules, with the same problem.
I also tried to analyse the vibrational frequencies in a chosen range.
&VIBRATIONAL_ANALYSIS
NPROC_REP 80
INTENSITIES
&MODE_SELECTIVE
&INVOLVED_ATOMS
INVOLVED_ATOMS 1 2
RANGE 1000 1400
&END
&END
But in the output I get again a lot of frequencies, far away from that
range. This is the output of trimethyl phosphate in gas phase:
[FREQ]
76.001365
175.485916
301.837727
499.294563
576.061745
647.550391
887.902065
1077.117794
1132.144099
1185.118136
1248.815876
1432.806129
1458.712616
1473.337353
1506.962366
3023.183956
3036.672705
3049.558262
3126.724066
3131.690122
3143.864104
3151.974314
3175.811496
3198.346532
My question is: what am I doing wrong? How to analyse the vibrations
of a chosen atom or set of atoms? And the other question: how to make
the output of the vibrational calculations contain only frequencies
in a chosen range (because in the cases of large systems the output
file gets lots of MB and it is difficult or impossible to open with
MOLDEN) ?
Best Regards
Stefan Kolev
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