- #1
janakiraman
- 45
- 0
I'm curious to know why chemists like to use Gaussian basis set in case of an ab-initio (ex.DFT) calculation. I understand that the molecules that are of interest to chemists are non-periodic and hence plane wave basis is not useful, but can't they use other real space basis like a grid? What makes Gaussian orbital so special? Also mathematically does the Gaussian orbitals of different atoms combined together form a complete basis set?