By the way: I am not sure whether this library intends to fully follow the convention of the Gaussian folks.
If yes, than the present code fails to use cartesian d-functions with the basis set 6-21G. See the tab Pure vs. Cartesian on http://gaussian.com/basissets/ for details.
In either case: It's not that big an issue, since libint does not ship 6-21G anyway.
By the way: I am not sure whether this library intends to fully follow the convention of the Gaussian folks. If yes, than the present code fails to use cartesian d-functions with the basis set
6-21G. See the tab Pure vs. Cartesian on http://gaussian.com/basissets/ for details.In either case: It's not that big an issue, since libint does not ship
6-21Ganyway.