Molecular Electrostatics & Orbitals
Interactive DFT density, potential and frontier-orbital fields.
Overview
Calculate electron density, electrostatic-potential isosurfaces, frontier orbitals, dipole moments and Mulliken charges for a small neutral molecule. These quantities depend on geometry, functional, basis and environment; the orbital gap is not an experimental optical or fundamental gap.
Run Molecular Electrostatics & Orbitals on Neurosnap
The Molecular Electrostatics & Orbitals online webserver allows anybody with a Neurosnap account to run and access Molecular Electrostatics & Orbitals, no downloads required. Information submitted through this webserver is kept confidential and never sold to third parties as detailed by our strong Terms of Use and Privacy Policy.
Features
- Interactive DFT density, potential and frontier-orbital fields.
- Scientific results with explicit units and documented interpretation limits.
Statistics
Neurosnap periodically calculates runtime statistics based on job execution data. These estimates provide a general guideline for how long your job may take, but actual runtimes can vary significantly depending on factors like input size or settings used.
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API Request
Access Molecular Electrostatics & Orbitals using the Neurosnap API by sending a request using any programming language with HTTP support. To safely generate an API key, visit the API tab of your overview page.
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Citations
Please cite the original work when using Molecular Electrostatics & Orbitals in publications or research outputs.
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https://doi.org/10.1063/5.0006074 |
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https://pyscf.org/ |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |