about gold surfaces optimization

Python framework for working with atomic configurations, potentials, and algorithms.

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about gold surfaces optimization

Post by Cesar »


I have a specific question about gold surfaces. How can I optimize gold
surfaces? (considering in the input file relativistic effects). I am using LANL2DZ basis set but the results are not

Talking with theoretical chemists they have said to me that I must consider s
and p orbitals in the input file for gold surfaces but I don´t know how to
submit the input file considering mentioned before.

I hope do not disturb you, but I have tried to do it and I do not get results.

Thanks in advance for your answers.
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