cugbasis

User documentation:

  • Installation
    • Dependencies
    • Quick-Installation
    • Detailed Installation
    • Downloading Code
    • Installation
      • Python Binding
      • C++
      • Compute Canada
    • Installation problems
    • Building Documentation
  • Molecule Class
  • 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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