https://github.com/mayankmittal29/molsim-modelling-chemistry-and-analysis
This computational chemistry project delves into quantum mechanical analyses of various molecular systems using state-of-the-art computational methods. Through the application of Hartree-Fock (HF) theory with the STO-3G basis set in Gaussian software, we explore reaction energetics, molecular conformations, and spectroscopic properties
https://github.com/mayankmittal29/molsim-modelling-chemistry-and-analysis
chemistry energy energy-data gaussian molecular-modeling
Last synced: about 2 months ago
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This computational chemistry project delves into quantum mechanical analyses of various molecular systems using state-of-the-art computational methods. Through the application of Hartree-Fock (HF) theory with the STO-3G basis set in Gaussian software, we explore reaction energetics, molecular conformations, and spectroscopic properties
- Host: GitHub
- URL: https://github.com/mayankmittal29/molsim-modelling-chemistry-and-analysis
- Owner: mayankmittal29
- Created: 2025-02-19T16:50:16.000Z (2 months ago)
- Default Branch: main
- Last Pushed: 2025-02-19T18:30:00.000Z (2 months ago)
- Last Synced: 2025-02-19T19:34:28.900Z (2 months ago)
- Topics: chemistry, energy, energy-data, gaussian, molecular-modeling
- Language: DIGITAL Command Language
- Homepage:
- Size: 6.16 MB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0