RecipesΒΆ
Here are code snippets that demonstrate the features of cctk. Please bake responsibly.
- Reading and Writing Gaussian Files
- Extracting Molecular Properties (Energies, Frequencies, Charges, etc.)
- Manipulating Molecule Objects
- Bond Connectivity and Atom Selection
- Aligning Structures and Redundant Conformer Elimination
- NMR Spectroscopy
- Reading and Writing Other File Formats
- Creating and Adding Groups
- Reading and Writing ORCA Files