Low barriers from CI-NEB calculations

Marcella Iannuzzi marci... at gmail.com
Thu Jul 21 15:28:31 UTC 2016

Hi Natalie,

this is strange, because I did run the geo_opt from the initial coordinates 
that where posted in your last email, and I got a different stable 
configuration lower by about 0.8 eV, 
where the molecule has been displaced and rotated a bit. 
I send you the geo-opt trajectory.
Kind regards

On Thursday, July 21, 2016 at 2:28:35 PM UTC+2, Natalie Austin wrote:
> Hello Marcella,
> I ran an NEB with the end points relaxed. The energies of the endpoints 
> did not change significantly and the highest point is still on the second 
> point. I've attached the input, output and energy file.
> Natalie
> On Monday, July 18, 2016 at 10:45:13 AM UTC-4, Marcella Iannuzzi wrote:
>>  Hi Natalie,
>> apparently the TS is already at the second bead of the NEB, very close to 
>> the initial state (the RMSD is the smallest 0.307756). 
>> This is unusual. Are you sure that the initial state is optimised? What 
>> happens if you allow the optimisation of the end points during the NEB?
>> Regards
>> Marcella
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