: 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
: 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
Besides, the CCCBDB has geometric data for some molecules.
https://cccbdb.nist.gov/alldata1x.asp
西館数芽
Kazume NISHIDATE Ph.D
Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
to determine 3D structure
>
> Michal Husak
> UCT Prague ...
>
> From: userson behalf of Tarek
> Hammad
> Sent: Monday, February 19, 2024 9:11:53 PM
> To: Quantum ESPRESSO users Forum
> Subject: [SPAM] [QE-users] atomic positi
diffraction on periodic solid is able
to determine 3D structure
Michal Husak
UCT Prague ...
From: users on behalf of Tarek
Hammad
Sent: Monday, February 19, 2024 9:11:53 PM
To: Quantum ESPRESSO users Forum
Subject: [SPAM] [QE-users] atomic positions
