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Study of the electronic structure for the molecular H2+ ion

Project information

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.

fortran Modern Fortran electronic s... physics chemistry physical-che... slater type ...

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GNU General Public License v3.0 or later

Created on

November 23, 2025

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