Closed gonzalodm closed 4 years ago
Add PBE0 functional. In order to use this functional, you must install libint library (https://github.com/evaleev/libint/wiki) and compile LIO with libint=1 option. For the moment, PBE0 works in energy and gradient calculations in closed shell only.
Approved :+1:
fedepedron
commented
4 years ago
Add PBE0 functional. In order to use this functional, you must install libint library (https://github.com/evaleev/libint/wiki) and compile LIO with libint=1 option. For the moment, PBE0 works in energy and gradient calculations in closed shell only.