We’ve nearly got this straightened out. If anyone with access to Gamess, Turbomole, Gaussian would run open-shell calcs at the geom and basis described here and report back energies, I’d be obliged. UKS, not ROKS.
We’ve nearly got this straightened out. If anyone with access to Gamess, Turbomole, Gaussian would run open-shell calcs at the geom and basis described here and report back energies, I’d be obliged. UKS, not ROKS.