Table 2. MEBF Coefficients and Relative Energies (eV) of the Six NOCI Wavefunctions for a PDI Dimer at the EP Conformation with R₁ = H^a.

MEBF	Ψ1	Ψ2	Ψ3	Ψ4	Ψ5	Ψ6
NOCI(CASSCF)
ΔE	0.00	4.26	4.36	4.52	5.09	5.10
S0S0	0.996	–0.002	0.040	0.061	0.064	0.002
S0S1	–0.020	0.562	0.695	–0.116	–0.025	-0.433
S1S0	0.020	0.557	-0.698	0.116	0.028	-0.434
1TT	–0.004	0.000	0.094	0.719	-0.690	–0.002
D+D–	0.039	0.405	–0.094	-0.460	-0.530	0.579
D–D+	–0.039	0.406	0.092	0.460	0.527	0.582
NOCI(CASPT2-0.25)
ΔE	0.00	2.61	2.66	3.07	3.53	3.64
S0S0	0.991	–0.003	0.053	–0.097	0.002	–0.079
S0S1	–0.032	0.608	0.699	0.043	-0.373	0.017
S1S0	0.034	0.594	-0.711	–0.043	-0.374	–0.016
1TT	–0.008	0.000	0.023	-0.669	0.001	0.774
D+D–	0.063	0.342	–0.040	0.506	0.620	0.490
D–D+	–0.063	0.344	0.033	-0.505	0.619	-0.491
NOCI(CASPT2-0)
ΔE	0.00	1.73	1.86	1.89	2.73	2.82
S0S0	0.986	0.072	–0.004	–0.066	–0.142	0.003
S0S1	–0.045	0.033	0.627	-0.693	0.024	-0.352
S1S0	0.049	–0.031	0.601	0.716	–0.025	-0.352
1TT	–0.021	0.948	–0.003	0.055	0.313	–0.001
D+D–	0.085	-0.195	0.321	0.012	0.677	0.629
D–D+	–0.084	0.196	0.321	0.000	-0.673	0.633
NOCI(PC-NEVPT2)
ΔE	0.00	1.73	1.89	1.92	2.48	2.53
S0S0	0.981	–0.003	0.137	–0.076	0.120	0.004
S0S1	–0.045	0.516	0.574	0.408	–0.022	-0.486
S1S0	0.049	0.512	-0.577	-0.408	0.028	-0.487
1TT	–0.020	0.002	0.401	-0.609	-0.685	–0.004
D+D–	0.104	0.459	-0.275	0.370	-0.532	0.534
D–D+	–0.103	0.462	0.271	-0.370	0.524	0.542

^aIn bold, coefficients larger than 0.15.