Note

This website is presently under development. The primary website for MOPAC is still http://openmopac.net until the majority of its contents have been migrated here.

HYPERFINE

The quantity:

(1/3)(Psα - Psβ +2(ψ:sub:s^α)²)

is printed for all atoms in a radical when HYPERFINE is specified for a UHF system. The ψ_s^α refers to the highest occupied alpha-spin molecular orbital. This quantity is of use in predicting hyperfine coupling coefficients.