about gold surfaces optimization
Posted: 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.
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.