Actually I wanna simulate Raman of organic molecule adsorbed on a metallic nanoparticle and I have seen papers write B3LYP/6-311+G(d,p)/LANL2DZ but I dont know how they use these two basis sets together or they mean it separately?
Hello Sarhan. I believe they use it together. They probably use the LANL2DZ basis set for the atoms of the nanoparticle and the 6-311+G(d,p) for organic molecule atoms.
Dear Sarhan:
The B3LYP functional with LANL2DZ/6-311+G(d,p) basis set is appropriate for describing electronic properties of nanoparticles coating with various organic ligands. Among them, LANL2DZ is used for metallic nanoparticle, the 6-311+G(d,p) is used for organic molecule.
see [RSC Adv., 2014, 4, 27146] "Effect of ligands on the characteristics of (CdSe)13
quantum dots"
This paper can answer your questions. Good Luck!
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