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:sα)2)
is printed for all atoms in a radical when HYPERFINE
is specified
for a UHF system. The ψsα refers to the highest
occupied alpha-spin molecular orbital. This quantity is of use in
predicting hyperfine coupling coefficients.