Table 4. Direct and Total Electronic Couplings (in meV) between ¹TT and S₀S₁ – S₁S₀ for the PDI Dimers (with R₁ = H) for Which the Crystal Structure Is Available.

	NOCI(x) direct	NOCI(x) total
	x = CASSCF	x = CASSCF	x = CASPT2-0.25	x = CASPT2-0	x = SC-NEVPT2	x = PC-NEVPT2
EP	3.17	29.27	26.34	18.53	36.40	36.32
MO	5.46	55.54	52.87	30.15	65.79	65.50
C1	3.74	56.35	56.86	22.48	62.65	62.26
C3–I	1.64	43.33	52.43	14.58	49.90	48.69
C3–II	2.31	24.99	6.83	6.16	11.50	14.04
C7	5.85	81.45	92.71	27.43	90.95	89.09
C8	10.95	110.33	111.21	53.38	122.01	120.98