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

[ludwigboltzmann.sc10 at nycu.edu.tw]

 Dear Mr. Hammad,
Could you please give some(1 or 2) examples to illustrate the difference, or just paste the format of Avorgado, so that we would be easier to reach the question?Thanks.
Hsin-Ying Lu

    在 2024年2月20日 星期二 上午06:03:43 [GMT+8]， Microsoft.com team<hammad_tarek at hotmail.com> 寫道：  
 
 Dear HusakThanks 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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