Analytical integrals with libcint

Integrals is an extension of ORBKIT for calculating various integrals over atomic or molecular orbitals using libcint. The obtained integrals can be exported into a FCIDUMP file, which serves as an interface to CI calculations.

For a full list of available integrals and details about libcint, please refere to the GitHub website

https://github.com/sunqm/libcint

and corresponding paper

Qiming Sun, “Libcint: An efficient general integral library for Gaussian basis functions”, J. Comput. Chem. 2015, 36, 1664-1671.

Table of Contents:

• Installation of libcint
• Libcint Interface
  • Requesting subsets of orbitals
  • AO slicing when calculating MO integrals
• FCIDUMP Generator
  • Creating a FCIDUMP file
  • Accessing integrals from the FCIDUMP

Note

This section is under construction. If you have any questions, do not hesitate to contact us.