Getting rid of multiple imaginary frequencies after CI-NEB Calculation
Natalie Austin
natalie... at gmail.com
Sun Jan 24 01:46:34 UTC 2016
Hello,
I ran a CI-NEB calculation on co2 adsorption on a metal from the
physisorbed to chemisorbed state. After the NEB calculation completed I ran
a VIBRATIONAL ANALYSIS on the structure from the NEB which would represent
the transition state (I took the structure with the highest energy). I
found 3 imaginary frequencies after the VIBRATIONAL ANALYSIS completed:
VIB| NORMAL MODES - CARTESIAN DISPLACEMENTS
VIB|
VIB| 1 2 3
VIB|Frequency (cm^-1) -373.959745 -155.894278
-82.219450
VIB|Intensities 0.000000 0.000000
0.000000
VIB|Red.Masses (a.u.) 15.645084 12.197575
14.794711
VIB|Frc consts (a.u.) -0.000783 -0.000018
-0.000002
ATOM EL X Y Z X Y Z X
Y Z
56 O 0.04 0.11 -0.92 -0.02 -0.02 0.19 0.51 0.21
0.24
57 C 0.08 0.06 -0.28 -0.25 0.09 -0.94 0.50 0.20
-0.10
58 O 0.20 0.04 0.04 -0.04 0.02 -0.09 0.57 0.12
-0.01
VIB| 4 5 6
VIB|Frequency (cm^-1) 233.171137 297.756764
384.024573
VIB|Intensities 0.000000 0.000000
0.000000
VIB|Red.Masses (a.u.) 14.149167 15.693032
15.822496
VIB|Frc consts (a.u.) 0.000107 0.000316
0.000881
ATOM EL X Y Z X Y Z X
Y Z
56 O -0.07 0.27 -0.00 -0.30 0.74 0.08 -0.01 -0.19
0.06
57 C -0.17 0.65 0.13 -0.16 0.23 0.04 -0.17 0.11
-0.05
58 O -0.22 0.64 -0.05 0.13 -0.50 0.13 0.14 0.09
0.94
I wanted to know the best way to get rid all but one of these imaginary
frequencies? The first thing I'm attempting to do is run a TRANSITION STATE
calculation on the structure.
>From what I read on this board another option would be to change some of
the XYZ coordinates by using adding a fraction of the atomic displacements
to the coordinates from one of the imaginary modes and then run TRANSITION
STATE calculation on the new structure.
Or should I change the coordinates (using the atomic displacements) and
then use the new structure to rerun the NEB and then perform the
vibrational analysis again?
I've included my CI-NEB, TRANSITION STATE, and VIBRATIONAL ANALYSIS inputs.
Any advice on what else I could do to get rid of all but one of the
imaginary frequencies (or if I'm taking the right steps already) would be
appreciated.
Thanks,
Natalie
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