- #1
greisen
- 76
- 0
Hi,
I am calculating the spectra of a small molecule - benzen with nitrogen group attach. I have some experimental data of the molecule IR and raman.
I use DFT B3LYP with TVZ as basis set when I compare the modes and are a lot of differences between the two.
1. Would it help to increase the size of the basis sets?
2. How big a deviation should one expect?
The calculation is in gas whereas the experiment is in water - that should change the location of some of the modes.
Any comments appreciated thanks in advance
I am calculating the spectra of a small molecule - benzen with nitrogen group attach. I have some experimental data of the molecule IR and raman.
I use DFT B3LYP with TVZ as basis set when I compare the modes and are a lot of differences between the two.
1. Would it help to increase the size of the basis sets?
2. How big a deviation should one expect?
The calculation is in gas whereas the experiment is in water - that should change the location of some of the modes.
Any comments appreciated thanks in advance