Welcome to qcip_tools’s documentation!
Quantum Chemistry In Python (QCIP) tools package.
Library maintained by Pierre Beaujean to ease the manipulation of quantum chemistry results in Python 3. Created in the frame of my PhD thesis in the University of Namur.
- Installing qcip_tools
- Contributing
- API documentation
- Atom (
qcip_tools.atom) - Basis set (
qcip_tools.basis_set) - Bounding objects(
qcip_tools.bounding) - Chemistry files (
qcip_tools.chemistry_files) - Derivatives of the energy (
qcip_tools.derivatives) - Derivatives w.r.t. electric field (
qcip_tools.derivatives_e) - Excitations (
qcip_tools.derivatives_exci) - Derivatives w.r.t. geometrical stuffs (
qcip_tools.derivatives_g) - Math helpers (
qcip_tools.math) - Mixins (
qcip_tools.mixins) - Molecule (
qcip_tools.molecule) - Numerical differentiation (
qcip_tools.numerical_differentiation) - Quantities (
qcip_tools.quantities) - Symmetry (
qcip_tools.symmetry) - Transformations (
qcip_tools.transformations)
- Atom (
- Scripts documentation