[Pw_forum] Spin-Polarized NEB

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Tue Feb 9 15:56:41 CET 2016


Dear Mostafa
I'm abroad and have no access to my publications archive.
However, a brief but interesting quantum chemical account can be found  
in the ORCA (a quantum chemistry suite of codes) manual at pages  
49-51. The pdf manual can be found here:
http://www.cec.mpg.de/media/Forschung/ORCA/orca_manual_3_0_1.pdf

Best Wishes
Giuseppe

Quoting Mostafa Youssef <myoussef at mit.edu>:

> Dear Giuseppe,
>
>
> The ethylene rotation example you mentioned is very interesting.  I  
> wonder if there is a reference you recommend that carefully analyzed  
> this case with DFT or other quantum chemical approaches.
>
>
> Best Regards,
> Mostafa
> MIT


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    Giuseppe Mattioli
    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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