Siesta

safe value for confienment radius

Asked by rezabma

Hi
Please see the paper PRL 95, 209601 (2005) with the title of:

Comment on ‘‘Molecular Distortions and Chemical Bonding of a Large -Conjugated Molecule on a Metal Surface’’

The paper shows that choosing proper rc is critical in NAO-based calculations. What is its keyword in manual, and what is the proper value for it?

Thanks
Reza

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