| 10:46:56 AM PST - Mon, Dec 14th 2015 |
|
Your basis set needs to be flexible enough to capture the physics you are interested in simulating. Given that you are simulating a negatively charged system and are looking at long range interactions, I would think a basis set with diffuse functions would be required to get an accurate picture.
You are starting from a non-physical initial state so to me it is suspect to classify parts of the subsequent dynamics as physical and other parts as non-physical. If you are worried about artifacts, you can tighten the thresholds in the calculation and decrease the time step in the dynamics to see if the results change.
|