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

[Giuseppe Mattioli]

Dear Tarek Hammad
You can easily build a molecular structure with the Avogadro GUI

https://avogadro.cc/

and preoptimize it with its built-in force field.

If your molecule has a lot of conformers/rotamers you should find and  
sort them to identify the global minimum. An excellent and easy to use  
tool is CREST

https://crest-lab.github.io/crest-docs/

which uses a semiempirical tight-binding engine

https://xtb-docs.readthedocs.io/en/latest/

to perform the task.

HTH
Giuseppe

Quoting Tarek Hammad <Hammad_Tarek at hotmail.com>:

> 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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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>