Hello every body
Does any one has any idea to help me choose a reasonable basis set for intermediate metal ions (i.e Fe2+, Mn2+, Cu2+ and exc.) interactions with guanine or other DNA organic bases. I will be thank full if you mention the reference article too.
please take a look at https://www.basissetexchange.org/
here you can select the atoms within the system, after on the left you will see a list of basis sets which you may use for your systems, and at the bottom of the periodic table you will see that you can download the basis set in a Gaussian format if needed.
The choice of the Basis Set is not an easy one, and it depends largely on what your calculation is aimed at. If you are not looking at spectroscopic features, but you only need to compare metric parameters, a def2-svp or def2-tzvp will be a good starting point. If needed you can look for larger sets, augmented with polarisation or diffuse functions (this is generally needed for anionic molecular systems). Whatever your choice, do a carefully comparison of your results with experimental data chosen as a model compound, in order to validate the BS for your specific system. I hope this may help!
- Badges
- Science topic
- Similar topics
- Philosophy
- Philosophy Of Science
- Reasoning