Moein Goodarzi

2 Questions 7 Answers 0 Followers

Questions related from Moein Goodarzi

How can I estimate energy barrier of a chemical reaction without the need for transition state geometry?

To the best of our knowledge, energy barrier (ΔG#) of chemical reaction can be defined by energy difference between reactant and transition state geometries. In electron transfer reaction, it is...

19 June 2018 2,633 7 View

How can I eliminate the spin contamination in unrestricted states?

I am optimizing some structures at the doublet potential energy surface. I know that the eigenvalue of operator S2 should be near to 0.75 on the doublet potential energy surface...

07 November 2015 2,481 6 View