| 12:42:10 PM PST - Thu, Dec 10th 2015 |
|
There is nothing wrong with your simulation from the standpoint of calculation set up. The results you have for H2 will appear more in line with your expectation if you separate the basis sets with diffuse functions from those without diffuse functions. Remember that for this kind of simulation, the results will not just depend on the number of basis functions, but the spatial extent of the basis set as well. The difference between your H2 case and the TCNE case is mostly related to the distance between the molecules, i.e. try putting the H2 molecules 3 Angstrom apart as in the TCNE case and the H2 results should look much more like the TCNE results.
Best,
Sean
|