Solution of Hartree-Fock equations within Pople's STO-3G basis set
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
Python tools for quantum chemical calculations
🐰 Simple basis set parser for the ORCA quantum chemistry package
Interactively search for Gaussian basis sets
Analytic basis function definitions in Julia.
Variational quantum eigensolver (VQE) with top-level basis set optimization for electronic structure.
This is a web application/ onilne tool that allows you to enter a basis set in the form of text input for a variety of Quantum Chemistry softwares, and convert it to another format.
This application will help you choose among a variety of basis sets and calculate the total count of their gaussian and contracted functions of any molecule of your choice.
Vector Spherical Harmonics in Julia following the phase conventions of Varshalovich et al. (1988)
Add a description, image, and links to the basis-set topic page so that developers can more easily learn about it.
To associate your repository with the basis-set topic, visit your repo's landing page and select "manage topics."