Low barriers from CI-NEB calculations

[Marcella Iannuzzi]

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
Marcella


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
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160721/188fa722/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cu53zr2_co2_gop-pos-1.xyz
Type: chemical/x-xyz
Size: 465918 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160721/188fa722/attachment.xyz>