[Pw_forum] about forces in CP chemical reactions

[Somesh Kumar Bhattacharya]

Hii Marc,

Am sorry to say that I didn't understand what you want.
:

> Hi all
>
>  To do a CP on a chemical reaction, I plan follow  steps,
>  minimizing electrons, minimizing ions,randomize positions, finding
> maximum time step compatible with ficticious electron mass, then the
> recommendations said to verify forces,comparing BO vs CP
> forces in several simulations points, as in 2006 Tangley paper, where
> delta rms between both forces is calculated.
>  There is some recommend delta rms value to chemical reactions ?


What chemical reaction do you want to study??


>  If not, because depends on system, as I understood which must be done is
> work with a smaller ficticious mass or do BOMD, could someone clear me
> this point or signal some seminal job to follow ?


http://www.democritos.it/pipermail/pw_forum/2006-April/004004.html




>
>  Thanking in advance your help and support.
>
>  Best Regards
>
>  Marc Segovia
>  Catedra de Quimica Cuantica
>  DETEMA- Facultad de Quimica
>  Universidad de la Republica
>  Uruguay
>  ccbg.fq.edu.uy
>
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-- 
Somesh Kr. Bhattacharya
Post Doctoral Fellow
Room No. 263,
Leonardo Building,
The Abdus Salam International Centre for Theoretical Physics
Strada Costiera, 11
I-34014 Trieste
Italy
Phone: +39-040-2240399
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