aqme
1.4.1

Quickstart

  • Installation
  • Running the tests
  • Features and modules
  • Requirements
  • Usage
  • Default and Required Parameters
  • Development

Video Tutorials

  • Video tutorials

Examples

  • Examples Python
    • 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

YAML Templates

  • YAML Templates

API Reference

  • Main Modules
  • Other Modules

Misc

  • Versions
  • License
  • Help?
aqme
  • Examples Python
  • 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
Previous Next

© Copyright 2022, Shree Sowndarya S. V., Juan V. Alegre Requena, Alturaifi T., Pérez-Soto R., Robert S. Paton. Revision 4ddcbf4a.

Built with Sphinx using a theme provided by Read the Docs.