Hello, everyone, I have a supercell of 32 atoms, 2 of which are a NO molecule adsorbed on a metallic surface of 30 atoms. I want to calculate frequencies of adsorbed NO molecule only, not those for substrate atoms.
How can I do this? My sincere thanks in advance. Sampyo Hong ______________________________ Research Associate Department of Physics, Kansas State University, Manhattan, KS 66506, USA. E-Mail: likedew at phys.ksu.edu WEB: http://www.phys.ksu.edu/personal/likedew Phone: +1-785-532-1642 FAX: +1-785-532-6806 Favorite quotation: "God demonstrates his own love for us in this: While we were still sinners, Christ died for us." _______________________________
