[QE-users] [SPAM] atomic positions/coordinates for single molecule

[Microsoft.com team]

Dear Husak
 
Thanks a lot for your kind reply.
 
However, I need to perform some dft calculations on isolated molecules and in some examples they introduced the atomic coordinates in the scf file for isolated molecules, but the coordinates were different from those produced by avogadro and data base!!!!.
 
I hope to guide me in building up scf file for isolated molecules.
 
Thanks once again.  
 

 

 

 
 
 
 
 
>  
> On 19 Feb 2024 at 23:20, Husak Michal via users  <users at lists.quantum-espresso.org>  wrote:
>  
>  
>  For solids:
> CSD database - organic
> ICSD database - inorganic
> Rest : molecular modeling as starting point ? Try Avogadro free code before something more complex ...
> Maybe I do not understand the question. Coorinates are experimentaly known only for solids
> becouse only X-ray , neutron or electron diffraction on periodic solid is able to determine 3D structure ....
>
> Michal Husak
> UCT Prague ...
> ________________________________
> From: users  <users-bounces at lists.quantum-espresso.org>  on behalf of Tarek Hammad  <Hammad_Tarek at hotmail.com>
> Sent: Monday, February 19, 2024 9:11:53 PM
> To: Quantum ESPRESSO users Forum
> Subject: [SPAM] [QE-users] atomic positions/coordinates for single molecule
>
> Dear all
>
> How can I obtain the atomic coordinates for single molecules??? for
> solid state, It is well known for me.
>
> Thanks a lot in advance.
>
> Tarek Hammad.
>
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