Table I.

Values of the $\delta E_{int}^{\mathrm{T}}$, $\delta E_{int}^{(\mathrm{Q})}$, $\delta E_{int}^{\mathrm{T}(\mathrm{Q})}$, and $\delta E_{int}^{\mathrm{Q}}$ contributions compared with the total interaction energy $E_{int}^{\text{CCSDT}(\mathrm{Q})}$, calculated for the intermolecular geometry defined by (R,θ₁,θ₂,ϕ)=(8.0,0°,180^o,0°) and the grid of values of the intramolecular geometries (r, s). For one more intramolecular geometry tested, (r_c, s_c) = (1.474, 2.165) bohr, the values of $E_{int}^{\text{CCSD}(\mathrm{T})}$, $\delta E_{int}^{\mathrm{T}}$, $\delta E_{int}^{(\mathrm{Q})}$, $\delta E_{int}^{\mathrm{Q}}$, and $E_{int}^{\text{CCSDTQ}}$ are equal to −74.399, −1.804, −0.835, −0.051 and −77.089 cm⁻¹, respectively. The aug-cc-pVDZ basis set and frozen core has been used in these calculations. The distances are given in bohr, energies in cm⁻¹.

r\s	1.90	1.99	2.13	2.30	2.45
0.95	-48.693	-46.317	-42.259	-36.761	-31.421	$E_{int}^{\text{CCSD}(\mathrm{T})}$
	-0.868	-0.858	-0.831	-0.780	-0.718	$\delta E_{int}^{\mathrm{T}}$
	-0.335	-0.395	-0.498	-0.638	-0.772	$\delta E_{int}^{(\mathrm{Q})}$
	+0.005	+0.013	+0.032	+0.060	+0.092	$\delta E_{int}^{\mathrm{Q}}$
	-49.892	-47.556	-43.557	-38.119	-32.819	$E_{int}^{\text{CCSDTQ}}$
1.20	-69.012	-65.118	-58.521	-49.685	-41.222	$E_{int}^{\text{CCSD}(\mathrm{T})}$
	-1.224	-1.223	-1.212	-1.180	-1.133	$\delta E_{int}^{\mathrm{T}}$
	-0.442	-0.515	-0.640	-0.807	-0.963	$\delta E_{int}^{(\mathrm{Q})}$
	-0.014	-0.006	+0.010	+0.033	+0.053	$\delta E_{int}^{\mathrm{Q}}$
	-70.691	-66.861	-60.363	-51.640	-43.266	$E_{int}^{\text{CCSDTQ}}$
1.40	-86.460	-81.123	-72.114	-60.115	-48.702	$E_{int}^{\text{CCSD}(\mathrm{T})}$
	-1.592	-1.605	-1.618	-1.619	-1.598	$\delta E_{int}^{\mathrm{T}}$
	-0.538	-0.619	-0.756	-0.934	-1.097	$\delta E_{int}^{(\mathrm{Q})}$
	-0.042	-0.038	-0.029	-0.024	-0.027	$\delta E_{int}^{\mathrm{Q}}$
	-88.633	-83.384	-74.517	-62.691	-51.423	$E_{int}^{\text{CCSDTQ}}$
1.67	-109.620	-101.998	-89.177	-72.197	-56.154	$E_{int}^{\text{CCSD}(\mathrm{T})}$
	-2.267	-2.313	-2.384	-2.466	-2.519	$\delta E_{int}^{\mathrm{T}}$
	-0.685	-0.769	-0.906	-1.073	-1.215	$\delta E_{int}^{(\mathrm{Q})}$
	-0.112	-0.119	-0.135	-0.176	-0.243	$\delta E_{int}^{\mathrm{Q}}$
	-112.685	-105.198	-92.602	-75.911	-60.130	$E_{int}^{\text{CCSDTQ}}$
2.05	-136.289	-124.787	-105.507	-80.108	-56.259	$E_{int}^{\text{CCSD}(\mathrm{T})}$
	-3.725	-3.863	-4.096	-4.401	-4.664	$\delta E_{int}^{\mathrm{T}}$
	-0.936	-0.994	-1.075	-1.143	-1.169	$\delta E_{int}^{(\mathrm{Q})}$
	-0.311	-0.356	-0.452	-0.637	-0.887	$\delta E_{int}^{\mathrm{Q}}$
	-141.262	-130.000	-111.130	-86.289	-62.980	$E_{int}^{\text{CCSDTQ}}$