VECTORS

The eigenvalues, in eV, and eigenvectors are to be printed. In UHF calculations both alpha and beta eigenvectors are printed; if ALLVEC is specified, in all cases the full set, occupied and virtual, are output. By default, the nine highest occupied and the seven lowest unoccupied levels are printed. The eigenvectors are normalized to unity: that is, the sum of the squares of the coefficients is exactly one. If DEBUG is specified, then the eigenvectors on every iteration of every SCF calculation will be printed. This is useful in a learning context, but would normally be undesirable.