libmsym

libmsym performs point group symmetry analysis and symmetrization of molecular geometries and quantum wavefunctions to support computational quantum chemistry calculations.

Key Features:

• Automatic Detection of Point Groups: Employs a clustering algorithm to identify symmetry-invariant properties and uses logical deduction to determine possible symmetry elements from the geometric arrangement of symmetrically equivalent atoms.
• Symmetrisation Algorithms: Projects molecular geometries into the totally symmetric subspace and projects wavefunctions while determining partner functions and averaging them.
• Symmetry Adapted Linear Combinations (SALCs): Determines SALCs of atomic orbitals using projection operators associated with irreducible representations and subgroups that define splitting fields for a canonical basis.
• Auto-Generated Character Tables: Automatically generates character tables for point groups.

Scientific Applications:

• Quantum Chemical Calculations: Ensures wavefunctions and geometries respect molecular symmetries to improve the accuracy of electronic structure calculations.
• Molecular Modelling Software Integration: Provides symmetry analysis, SALC construction, and character tables for incorporation into computational and molecular modeling platforms.

Methodology:

Uses a clustering algorithm to identify symmetry-invariant properties and logical deduction to infer symmetry elements; applies projection operators for SALCs and subgroup theory to define splitting fields for a canonical basis; projects geometries into the totally symmetric subspace, projects wavefunctions, determines partner functions, averages them, and auto-generates character tables for point groups.