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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