https://github.com/diegonti/ee
Practical Sessions problems for the Electronic Structure course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.
https://github.com/diegonti/ee
computational-chemistry electronic-structure hartree-fock quantum-chemistry
Last synced: over 1 year ago
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Practical Sessions problems for the Electronic Structure course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.
- Host: GitHub
- URL: https://github.com/diegonti/ee
- Owner: diegonti
- Created: 2022-12-30T10:09:18.000Z (over 3 years ago)
- Default Branch: master
- Last Pushed: 2023-01-05T10:31:08.000Z (over 3 years ago)
- Last Synced: 2025-01-14T09:41:11.119Z (over 1 year ago)
- Topics: computational-chemistry, electronic-structure, hartree-fock, quantum-chemistry
- Language: Python
- Homepage:
- Size: 18.5 MB
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# Electronic Structure
Practical Sessions problems for the Electronic Structure course of the _Atomistic and Multiscale Computational Modelling_ Master Degree.
`/Practical Session 1` Gives an introduction to the diferent types of orbitals, STO, GTO, STO-NG, how to find their optimized parameters and visualizing their differences.
`/Practical Session 2` $H_2^+$ calculations with STO and STO-NG. PES and Wavefunction visualization.
`/Practical Session 3` Parametrized RHF programs for $H_2$ and $HHe^+$.
`/Practical Session 4` Full RHF for diatomic molecules using STO-NG basis set.