Avogadro v2 Tutorial: Visualizing HOMO and LUMO of Benzene from a Gaussian .fchk File
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| Natura: | Recurso digital |
| Lingua: | inglese |
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Zenodo
2026
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| _version_ | 1866902177741537280 |
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| author | Dobado, Jose A. |
| author_facet | Dobado, Jose A. |
| contents | <p>In this tutorial, we demonstrate how to import a Gaussian formatted checkpoint (.fchk) file of benzene computed at the B3LYP/6-31G* level and visualize its frontier molecular orbitals. The video covers:</p> <ul> <li> <p>Opening Avogadro v2 and importing a Gaussian <code>.fchk</code> file containing the B3LYP/6-31G* calculation of benzene.</p> </li> <li> <p>Loading molecular orbital data from the <code>.fchk</code> file to access the HOMO and LUMO orbitals.</p> </li> <li> <p>Selecting specific orbitals (HOMO, LUMO, and nearby orbitals) and visualizing them using different quality.</p> </li> <li> <p>Rotating and zooming the molecule to examine the spatial distribution of electron density and nodal planes.</p> </li> </ul> <p>This tutorial is ideal for chemistry students and researchers interested in computational chemistry, molecular orbital analysis, and frontier orbital visualization.</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_18875725 |
| institution | Zenodo |
| language | eng |
| publishDate | 2026 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Avogadro v2 Tutorial: Visualizing HOMO and LUMO of Benzene from a Gaussian .fchk File Dobado, Jose A. Avogadro v2 tutorial Molecular Orbital HOMO LUMO benzene Molecular Modeling B3LYP/6-31G* DFT <p>In this tutorial, we demonstrate how to import a Gaussian formatted checkpoint (.fchk) file of benzene computed at the B3LYP/6-31G* level and visualize its frontier molecular orbitals. The video covers:</p> <ul> <li> <p>Opening Avogadro v2 and importing a Gaussian <code>.fchk</code> file containing the B3LYP/6-31G* calculation of benzene.</p> </li> <li> <p>Loading molecular orbital data from the <code>.fchk</code> file to access the HOMO and LUMO orbitals.</p> </li> <li> <p>Selecting specific orbitals (HOMO, LUMO, and nearby orbitals) and visualizing them using different quality.</p> </li> <li> <p>Rotating and zooming the molecule to examine the spatial distribution of electron density and nodal planes.</p> </li> </ul> <p>This tutorial is ideal for chemistry students and researchers interested in computational chemistry, molecular orbital analysis, and frontier orbital visualization.</p> |
| title | Avogadro v2 Tutorial: Visualizing HOMO and LUMO of Benzene from a Gaussian .fchk File |
| topic | Avogadro v2 tutorial Molecular Orbital HOMO LUMO benzene Molecular Modeling B3LYP/6-31G* DFT |
| url | https://doi.org/10.5281/zenodo.18875725 |