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. Author manuscript; available in PMC: 2020 Mar 12.
Published in final edited form as: J Chem Theory Comput. 2019 Feb 18;15(3):1679–1689. doi: 10.1021/acs.jctc.8b01196

Figure 6.

Figure 6.

Two-dimensional potential energy surfaces as a function of the two proton transfer coordinates in the GS, LE state, CTTrp state, and CTTyr state. These potential energy surfaces were computed with the CASSCF(18e,15o)+NEVPT2 method in the gas phase.