Quiqbox is a quantum chemistry and quantum physics software package that starts around Gaussian basis set optimization for electronic structure problems. Quiqbox is written in pure Julia. This work was supported by the U.S. DOE Grant DE-SC0019374 and the ARO Grant W911NF2410043.

Documentation	Code Identifier	Paper	License

Development Status

Features

• Support constructing floating and fixed-position contracted orbitals.
• Support constructing mixed-contracted Gaussian-type orbitals and building hybrid basis sets.
• Provide native one-electron and two-electron integral functions.
• Provide restricted (closed-shell) and unrestricted (open-shell) Hartree–Fock methods (RHF & UHF).
• Provide dynamic computation-graph based function generation and variational optimization.

Setup

OS and hardware platform support

• Windows (x86-64)
• Generic Linux (x86-64)
• macOS (x86-64 and Apple silicon)

Julia (64-bit) compatibility

Quiqbox aims to support the current stable release of 64-bit Julia as soon as possible. The latest compatibility tests can be found here. Backward compatibility with previous Julia releases is not guaranteed but can also be checked here.

Installation in Julia REPL

Type ] in the default Julian mode to switch to the Pkg mode:

(@v1.x) pkg>

Type the following command and hit Enter key to install Quiqbox:

(@v1.x) pkg> add Quiqbox

After the installation completes, hit the Backspace key to go back to the Julian mode and use using to load Quiqbox:

julia> using Quiqbox

Documentation

Objects defined by Quiqbox that are directly exported to the user have the corresponding docstring, which can be accessed through the Help mode in Julia REPL. The latest release's documentation contains all the docstrings and additional tutorials of the package. For unreleased/experimental features, please refer to the developer documentation.

Citation

If you use Quiqbox in your research, please cite the following paper:

• Wang, W., & Whitfield, J. D. (2023). Basis set generation and optimization in the NISQ era with Quiqbox.jl. Journal of Chemical Theory and Computation, 19(22), 8032-8052.