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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.
🐰 Simple basis set parser for the ORCA quantum chemistry package
Analytic basis function definitions in Julia.
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.
Variational quantum eigensolver (VQE) with top-level basis set optimization for electronic structure.
Vector Spherical Harmonics in Julia following the phase conventions of Varshalovich et al. (1988)
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.