Contents Menu Expand Light mode Dark mode Auto light/dark mode
smores 0.1.0 documentation
smores 0.1.0 documentation

API

  • Molecule
  • EspMolecule
  • rdkit_from_smiles
  • combine
  • psi4.calculate_electrostatic_potential
  • xtb.optimize_geometry
  • Modules
    • smores
      • smores.combine
      • smores.rdkit_from_smiles
      • smores.Combination
      • smores.EspMolecule
      • smores.Molecule
      • smores.StericParameters
      • smores.VoxelGrid
      • smores.psi4
        • smores.psi4.calculate_electrostatic_potential
      • smores.xtb
        • smores.xtb.optimize_geometry
Back to top
Edit this page

smores.psi4#

This module provides utility functions for using Psi4.

Functions

calculate_electrostatic_potential

Calculate the electrostatic potential.
Next
smores.xtb
Previous
smores.VoxelGrid
Copyright © 2022, Austin Mroz, Lukas Turcani
Made with Sphinx and @pradyunsg's Furo