This repo contains the supporting code for "Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces". Thank you for your interest in this work!
Notebooks in the main directory contain the code to reproduce the molecular examples (np junction model and ethylene chain). These notebooks are supported by code in /systems/ and /tools/, as well as data in /logs/
pbc/ contains the code to reproduce periodic examples (hydrogen chain, polyactetylene, and NiO)
Dependencies: