Closed lqhenwunai closed 4 years ago
do you mean more than the examples provided here? What do you have in mind: something as simple as create a basis, compute all integrals of a particular type? Or do you want to be able to control how work in shell loops is partitioned?
I think that is all I need. Many thanks!
Dear Prof. Valeev,
If at your convenience, can you give some simple and straightforward examples to call libint for molecular integral calculations?
Perhaps one example for kinetic/overlap integrals and one example for two-electron integrals.
Many thanks for your time.