Molecular symmetry

ADF uses the full molecular symmetry, including non-Abelian groups, such as C_∞v, D_∞h, T_d, O_h, C_i, C_s, C_n, C_nv, C_nh, D_n, D_nv, and D_nh. The proper symmetry labels to orbitals, excitations, and vibrational modes are provided on output.

For symmetric molecules, ADF uses only a fraction of the computation time needed for asymmetric molecules of the same size. Symmetry is exploited by limiting the size of the numerical integration grid, the size of the matrices, as well as the number of matrix elements to be calculated.

• symmetry important in analysis
• symmetry labels
• symmetry speeds up calculation

Links

ADF User Documentation: symmetry, Schönflies symbols (symmetry labels)
ADF-GUI: analysis
Related: spin-orbit coupling