. 2019 Jan 25;15(3):1492–1497. doi: 10.1021/acs.jctc.8b01277

Table 1. ³E_g and ⁵A_1g Absolute Energies (au) and Spin Gap (kcal/mol) within the (32,34) Active Space for Various Truncation of the Many-Body Expansion in the CC Ansatz.

state	CAS(32,34)/1B	CCSD	DCSD	CCSD(T)	CCSDT	CCSDTQ
³E_g	–1951.3580	–1951.3366	–1951.3508	–1951.3538	–1951.3580	–1951.3596
⁵A_1g	–1951.3530	–1951.3353	–1951.3466	–1951.3495	–1951.3530	–1951.3539
ΔE	–3.1	–0.8	–2.6	–2.7	–3.1	–3.6

Table 1. 3Eg and 5A1g Absolute Energies (au) and Spin Gap (kcal/mol) within the (32,34) Active Space for Various Truncation of the Many-Body Expansion in the CC Ansatz.