aqme
1.6.1

Quickstart

  • Installation
  • Users with no Python experience

Video Tutorials

  • Video tutorials

Examples

  • Examples Jupyter Notebook
    • Conformer Generation
    • QM Input Generation
      • Generate Gaussian Inputs
      • Generate ORCA Inputs
      • Using AQME to set up a PySCF calculation
      • Benchmarking methods
    • Correction of QM Output
    • End to End Examples
    • Descriptor Generation
  • Examples Command line

API Reference

  • Main Modules
  • Other Modules

Technical

  • Requirements
  • Basic usage
  • Default and Required Parameters
  • Tests
  • Features and Modules

Misc

  • Versions
  • Development
  • License
  • Help?
aqme
  • Examples Jupyter Notebook
  • QM Input Generation
  • Edit on GitHub

QM Input Generation

  • Generate Gaussian Inputs
  • Generate ORCA Inputs
  • Using AQME to set up a PySCF calculation
  • Benchmarking methods
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© Copyright 2024, Juan V. Alegre Requena, Shree Sowndarya S. V., Alturaifi T., Pérez-Soto R., Robert S. Paton. Revision 0ff76c08.

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