E

electronic structure

The project provides two LCAO-based Fortran codes for evaluating the electronic energies of the H2+ ion using either 1s STOs or their STO–NG Gaussian expansions. Together, they allow exploration of basis-set effects, potential energy surfaces, and electron density along the internuclear axis.

The Dalton Project is a Python platform for molecular- and electronic-structure simulations of complex systems.

espressoutils : Collection of utilities for Quantum ESPRESSO post-processing.