Table 2.

Upper panel: Adiabatic excitation energy (ΔE_v), effective electronic coupling (V_IF), overlap between the diabatic electronic states (S_IF), approximate estimates of V_IF from Eq. 11 with both the $a,b\left(U_{IF}^{\left(a,b\right)}\right)$ (Ref. ⁸⁷) and $A,B\left(U_{IF}^{\left(A,B\right)}\right)$ coefficients, for a GG base stack from regular B-DNA, calculated in this work using the BHH functional. Second panel: Values of V_IF, H_IF (in parentheses), and S_IF from Ref. 25 reported for comparison. Third panel: V_IF and H_IF (in parentheses) values from Ref. 88. Bottom panel: HF and post-HF values of ΔE_v, V_IF, and transition dipole moment μ₁₂ (in a.u.) from Ref. 26. Coordinates are taken from Ref. 26.

Method	ΔEv	VIF	∣SIF∣	$U_{IF}^{\left(a,b\right)}$	$U_{IF}^{\left(A,B\right)}$
This work
6-311++g(3df,3pd)	0.427	0.067	0.008	0.065	0.069
aug-cc-pVTZ	0.427	0.067	0.007	0.065	0.069
TZVP	0.447	0.078	0.008	0.076	0.079
TZVP, CDFT	0.461	0.081	0.052	0.069	0.093
Reference 25		VIF(HIF)	∣SIF∣
DFT, FO, TZ2P		0.053(0.119)	0.008
Reference 88		VIF(HIF)
SCC-DFTB		0.061(0.087)
Reference 26	ΔEv	VIF	μ12 (a.u.)
GMH-KTA∕6-31g*	0.472	0.083	1.120
CASSCF(7,8)	0.414	0.067	1.015
CASSCF(11,12)	0.370	0.049	0.819
CAS-PT2(11,12)	0.392	0.051