You can calculate counterpoise-corrected energies by specifying ghost atoms.
There is no way of doing counterpoise-corrected geometry optimisations in SIESTA.
Herbert
On 03/17/2011 01:57 PM, yf liu wrote:
Hello everybody,
whether the basis-set superposition error (BSSE) is included in siesta
calculation. when i calculate the molecule adsorption on carbon nanotube, i
found the adsorption energy is some higher than the well know value. how can i
add the BSSE in siesta calculation?
yours
yufeng liu
--
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
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