Low barriers from CI-NEB calculations

Natalie Austin natalie... at gmail.com
Thu Jul 21 19:50:47 UTC 2016

I'm asking if you used a different input because the total energy in the 
trajectory file you shared with me is a lot more than 0.8eV different than 
the energy of the coordinates that I shared.

It's about -2683.15 hartree in my .out file and -2681.78 hartree in your 
pos.xyz file. 


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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