Assessment of the global and range-separated hybrids for computing the dynamic second-order hyperpolarizability of solution-phase organic molecules

A comparison is presented of uncontracted multireference singles and doubles configuration interaction (MRCI) and internally contracted MRCI potential energy surfaces for the reaction ${text{H}}left( {^{2} {text{S}}} right) + {text{O}}_{2} left( {^{3} sumnolimits_{g}^{ - } {} } right) to {text{HO}}_{2} left( {^{2} {text{A}}^{{prime prime }} } right)$ . It is found that internal contraction leads to significant differences in the reaction kinetics relative to the uncontracted calculations.