PWLiH-Data

• The NWChem outputs that contain NWChem inputs as well as one- and two-electron integrals for the FCI and the VQE quantum computing calculations are in the directory 3x3_aperiodic/NWChem/ for aperiodic LiH with 1, 4, 8, 12 and 18 COVOs

• The NWChem outputs that contain NWChem inputs as well as one- and two-electron integrals for the FCI and the VQE quantum computing calculations are in the directory 3x3_periodic/NWChem/ for periodic LiH with 1, 4, 8, 12 and 18 COVOs

• The FCI calculation outputs for aperiodic and periodic LiH with 1, 4, 8, 12 and 18 COVOs are in the directories 3x3_aperiodic/FCI/ and 3x3_periodic/FCI/ respectively

• The YAML files for the geometries used in the quantum calculations for periodic LiH at 1.7, 3.0 and 7.0 Angstroms with 1 COVO are in the directory LiH_YAML/

• The python notebook that can be used on Azure is in the file Periodic-LiH-Example.ipynb