Gaussian (GTO) Electron Repulsion Integrals

The method used in these functions is adapted from from the test/benchmark code from the libint2 package by Edward Valeev.

See also the tech report "Fundamentals of Molecular Integrals Evaluation" by Justin T. Fermann and Edward F. Valeev

Functions in MIRP

In MIRP, electron repulsion integrals of gaussian-type orbitals can be calculated via the following functions:

• Single Integrals
  • mirp_gtoeri_single
  • mirp_gtoeri_single_str
  • mirp_gtoeri_single_exact
• Contracted Shells
  • mirp_gtoeri
  • mirp_gtoeri_str
  • mirp_gtoeri_exact