Closed Madu86 closed 6 months ago
The current 3-center integral implementation does not support F functions. Therefore, cEW-enabled QM/MM MD simulations with high angular momentum basis functions are currently not possible. We have to add a trap for this.
The current 3-center integral implementation does not support F functions. Therefore, cEW-enabled QM/MM MD simulations with high angular momentum basis functions are currently not possible. We have to add a trap for this.