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
Index
Index