Hi everyone,
I have some questions here. Hope you can help me go through these:
1. In Analysis option under DMol3, I couldn't derive LUMO isosurface for the optimized structure, it was only HOMO available. Even though that, I still could find the LUMO score in .outmol file. Why it happened?
2. How to determine the correct Monkhorst Pack grid in k-point set, especially to get the right DOS spectra. Because I tried, for example 8x1x1 and 3x3x1 for graphene oxide, the results look similar, just bit different in spectra height.
Your answer is valuable for me. Thanks!
I have some questions here. Hope you can help me go through these:
1. In Analysis option under DMol3, I couldn't derive LUMO isosurface for the optimized structure, it was only HOMO available. Even though that, I still could find the LUMO score in .outmol file. Why it happened?
2. How to determine the correct Monkhorst Pack grid in k-point set, especially to get the right DOS spectra. Because I tried, for example 8x1x1 and 3x3x1 for graphene oxide, the results look similar, just bit different in spectra height.
Your answer is valuable for me. Thanks!
