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 <[email protected]> on behalf of Tarek Hammad <[email protected]> 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. _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
