13 lines
659 B
Text
13 lines
659 B
Text
libmsym is a C library dealing with point group symmetry in molecules.
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Features:
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* Determine, symmetrize and generate molecules of any point group as well
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determine/select subgroups. Get symmetrically equivalent elements and
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symmetrize translation of any any element in a molecule.
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* Generate character tables for any point group (complex characters form
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reducible representations)
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* Generate SALCs of real spherical harmonics with any angular momentum for
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point groups with real characters (Ci, Cs, Cnv, Dn, Dnh, Dnd, Td, O, Oh,
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I and Ih), as well as symmetrize orbitals, determine partner functions etc.
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WWW: https://github.com/mcodev31/libmsym
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