Knowledge Bank

Multireference C1 potential energy surfaces for the $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}B1$ and $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}A1$ states of $CH2$ are being computed using a very large basis set and a complete valence space reference set. These surfaces will allow the calculation of accurate minimum-energy geometries, vibrational energy levels, and the zero-point vibrational contributions to the singlet-triplet splitting. They should also facilitate improved accuracy in the determination of the singlet-triplet splitting from the experimental laser magnetic resonance data. $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}$