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evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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examples to call libint #155

Closed lqhenwunai closed 4 years ago

lqhenwunai commented 4 years ago

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.

evaleev commented 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?

lqhenwunai commented 4 years ago

I think that is all I need. Many thanks!