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. Author manuscript; available in PMC: 2018 Feb 1.
Published in final edited form as: J Chem Theory Comput. 2017 Feb 13;13(3):1176–1187. doi: 10.1021/acs.jctc.6b01176

Figure 2.

Figure 2

Adiabatic potential energy curves for the four lowest 3Σ+ triplet states of LiH (a, c, d, and e in order of increasing energy) as functions of interatomic distance from MSDFT (solid curves) using the PBE0 density functional and from MS-CASPT2/SA(4)-CASSCF (dashed curves). The aug-cc-pVTZ basis set is used in all computations (see caption of Figure 1).