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by Cesar
Wed Aug 05, 2009 10:09 pm
Forum: tsase
Topic: about gold surfaces optimization
Replies: 0
Views: 17278

about gold surfaces optimization

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 ...