[Wien] Energies of isolated molecules

[y.song at qmul.ac.uk]

build a large supercell contains a single molecule.


Quoting John Appleton <banger_deep at yahoo.com>:

> Dear Wien2k users,
>
> can anyone give us a quick suggestion on how to compute
> the total energy of CO and H20 molecules?  The FAQ is not clear
>   on molecules.
>
> Thanks a lot
>
>   J. A.
>