about gold surfaces optimization

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

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Cesar
Posts: 1
Joined: Wed Aug 05, 2009 9:58 pm

about gold surfaces optimization

Post by Cesar » Wed Aug 05, 2009 10:09 pm

Hi:

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
satisfactory.

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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