Maxime Mercy

2 Questions 4 Answers 0 Followers

Questions related from Maxime Mercy

What to do with G09 when displacement is high whereas force is low and predicted change in energy low?

Dear All, I optimize a structure with M06 / 6-311+g(d,p). After a lot of optimisation step , the predicted energy is low -1.7 D-07 and forces very low. However the calculation do not converge as...

10 October 2015 5,877 7 View

How do I calculate the molar conductivity from a molecular dynamics trajectory for ionic liquids?

I would like to estimate ionicity of a liquids by estimating the molar conductivity with the Einstein Law and with the Nernst−Einstein approximation. I have already a NVT trajectory. I can...

04 April 2015 5,646 4 View