Calculations on isolated molecules

ilya ily... at gmail.com
Tue Jul 1 12:02:24 CEST 2008


Hello!

I wanted to clarify where should I place the molecule in the supercell
to make single molecule calculations. For example if I specify the CELL
%ABC 10.0 10.0 10.0, should I place the molecule at the origin or in
5.0 5.0 5.0? I also should set CELL%PERIODIC NONE and POISSON%PERIODIC
NONE. What value of POISSON%POISSON_SOLVER is most suited for
calculations on isolated molecules (the default is PERIODIC)?

Thanks a lot.
Ilya.


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