I have a question how can we compare gas or solvent phase DFT calculations properties with experimental solid/crystalline phase properties?
How can we validate our theoretical methods?
Thanks,
Shen
From what I understood an eigenvalue of an eigenfunction must be a constant. Given This question I thought cos(ax) would be an eigenfunction of the second derivative operator but that’s it? Since the others, when the operator is applied, give the original operand multiplied by a term containing a...