Code

Code available on the group’s GitHub (all code is open source with an Apache 2.0 license)

Multicomponent CCSD code: We note that one of us is actively in the process of refactoring this code.

Multicomponent MP2 in Python: Implements multicomponent MP2 in PySCF in collaboration with the Yang’s group multicomponent enabled fork of PySCF.

Multicomponent MP2 in Julia: Implements multicomponent MP2 using Julia programming language for the electron-nuclear integral transformation and compares timings relative to performing the calculation using PySCF.