Skip to main content
. 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

Table 3.

Lowest Excitation Singlet States (eV) of Free-Base Porphine

State CASSCF CASSCF/NEVPT2 CASPT2a MRCIb Exp.c
11 B3u 3.42 1.96 1.70 1.90 1.98–2.02 (Qx)
11 B2u 3.64 2.37 2.26 2.36 2.33–2.42 (Qy)
21 B2u 5.42 3.06 2.91 3.04 3.13–3.33 (B)
21 B3u 5.43 3.09 3.04 3.06 3.13–3.33 (B)
a

(4e,4o) CASPT2 calculations with ANO-L basis set and the C,N [3s2p]/H[2s] contraction scheme from Ref 73.

b

Calculations with def2-SV(P) basis set from Ref. 72.

c

Experimental data from Ref74–76.