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Libmsym
Jul 20, 2023
Molecular point group symmetry library
libmsym is a C library dealing with point group symmetry in molecules.
Features
- Determine, symmetrize and generate molecules of any point group as well determine/select subgroups. Get symmetrically equivalent elements and symmetrize translation of any any element in a molecule.
- Generate character tables for any point group complex characters form reducible representations
- Generate SALCs of real spherical harmonics with any angular momentum for point groups with real characters Ci, Cs, Cnv, Dn, Dnh, Dnd, Td, O, Oh, I and Ih, as well as symmetrize orbitals, determine partner functions etc.
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