2 Questions 3 Answers 0 Followers
Questions related from Lester Tan
How do I choose the best exchange correlation functional for running a DFT calculation? Iam running different attacks on this
08 July 2018 2,045 8 View
I have an error in DMol3, "Small distance encountered in LST/QST interpolation" during a transition state search. general parameters: -GGA - BLYP -DNP basis set -LST/QST method for searching the...
07 July 2018 4,998 0 View