cugbasis

User documentation:

  • Installation
    • Dependencies
    • Quick-Installation
    • Detailed Installation
    • Downloading Code
    • Installation
      • Python Binding
      • C++
      • Compute Canada
    • Installation problems
    • Building Documentation
  • Molecule Class
    • Molecule
      • Molecule.atcoords
      • Molecule.atnums
      • Molecule.compute_density()
      • Molecule.compute_electrostatic_potential()
      • Molecule.compute_empirical_gradient_expansion_ked()
      • Molecule.compute_general_gradient_expansion_ked()
      • Molecule.compute_general_ked()
      • Molecule.compute_general_kinetic_energy_density()
      • Molecule.compute_gradient()
      • Molecule.compute_gradient_expansion_ked()
      • Molecule.compute_hessian()
      • Molecule.compute_laplacian()
      • Molecule.compute_molecular_orbitals()
      • Molecule.compute_norm_of_vector()
      • Molecule.compute_positive_definite_kinetic_energy_density()
      • Molecule.compute_reduced_density_gradient()
      • Molecule.compute_schrodinger_ked()
      • Molecule.compute_shannon_information_density()
      • Molecule.compute_thomas_fermi_ked()
      • Molecule.compute_weizsacker_ked()
      • Molecule.get_file_path()
    • Promolecule
      • Promolecule.atcoords
      • Promolecule.atnums
      • Promolecule.compute_density()
      • Promolecule.compute_esp()
      • Promolecule.promol_coeffs
      • Promolecule.promol_exps
  • Conventions
    • Gaussian Primitives
      • Cartesian
      • Spherical/Pure
    • Contractions
    • Basis-set Groupings (Shells)
    • Basis Set Ordering

Example Tutorials:

  • Quick Start
    • Installation cuGBasis on Colab
      • Enable GPU
    • Constructing Molecule Object
    • Electron Density
      • Molecular Integration and Dipole Moment
      • Isosurface and Cube Files
    • Electron Localization Function (ELF)
    • Non-Covalent Interactions (NCI)
  • QTAIM Critical Points
    • Installation cuGBasis on Colab
      • Enable GPU
    • Load the Molecule
    • Using Default Initial Guess
    • Challenging Cases
  • Non-Covalent Interaction Index
    • Constructing Molecule Object
    • Reduced Density Gradient Isosurface
    • NCI Index Using The Hessian
  • Generating Cube Files
    • Density
    • Laplacian
    • Reduced Density Gradient
cugbasis
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