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

[Husak Michal]

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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