Low barriers from CI-NEB calculations

Natalie Austin natalie... at gmail.com
Thu Jul 21 19:37:29 UTC 2016

Hello Marcella,

Yes this seems a bit odd.
Did you use the same input that I used for my geometry optimization?


On Thursday, July 21, 2016 at 11:28:32 AM UTC-4, Marcella Iannuzzi wrote:
> 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
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