Look for information on Basis Set Superposition Error (BSSE). SIESTA uses
atom-centred basis sets, so BSSE does affect calculations.
Basically you get an unphysical attractive force that favours shorter distances.
Herbert
On 16/01/13 05:29, Guangping Zhang wrote:
Dear siesta users:
I now use siesta to investigate the elongation of a molecular junction. When the
molecular junction is stretched, the number of atoms is unchanged, also the
basis set is the same. My question is : is there any problem to use the same
basis set during the elongation of the moleuclar junction? Can this affect the
energy? Can the energies be compared between different stretch?
Any advice is welcome.
Guangping
2013-01-16
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Guangping Zhang
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Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
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The University of St Andrews is a charity registered in Scotland:
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