evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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Fix error in erf/erfc integrals #279

Closed JonathonMisiewicz closed 7 months ago

JonathonMisiewicz commented 7 months ago

Closes #242.

Also adds a test case, using values generated by L2. Attempts to get an independent comparison via Mathematica led to Mathematica not being able to solve the integrals. I could use Obara-Saika to give Mathematica simpler integrals, but at that point, why not trust L2?