Hello,
I am working on the detection of pesticides with the help of Surface Enhanced Raman Spectroscopy (SERS) and I want to simulate an organic molecule along with the cluster of silver atoms. What should be the functional and basis set in order to get proper results in Gaussian 09?
Thanks in advance.
Without more detailed information (computational resource, number of atoms, elements in organic part), it is difficult to recommend the most suitable basis set for you. Commonly, the least acceptable one is lanl2DZ for Ag and 6-31G* for main group. However, if you can afford higher cost, I recommend using Lanl2TZ or SDD for Ag while 6-311+G* for main group.
B3LYP usually works reasonably for this kind of problem.
Without more detailed information (computational resource, number of atoms, elements in organic part), it is difficult to recommend the most suitable basis set for you. Commonly, the least acceptable one is lanl2DZ for Ag and 6-31G* for main group. However, if you can afford higher cost, I recommend using Lanl2TZ or SDD for Ag while 6-311+G* for main group.
B3LYP usually works reasonably for this kind of problem.
Agreed with Tian Lu
for the method, B3LYPD3 is better than B3LYP for your system.
Hello,
I think that the B3LYP functional along with the 6–31+G** + LANL2DZ mixed basis set could be useful for your system.
Hello,
Please, Parbat must sees the following publication J. Phys. Chem. A 2008, 112, 9771-9783. I used PBE1PBE DFT.
- Badges
- Science topic