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

Table 3. (3Eg–5A1g) Spin Gaps (kcal/mol) with and without the 3s3p Correlation and Using Core Orbitals from Different Sources.

  CAS(32,34)
 ROHF
  
  CCSD CCSD(T) DCSD CCSD CCSD(T) DCSD DCSD(T1sp) CAS(8,11) CASPT2
ΔEnosp 3.5 –1.0 1.2 4.0 –0.4 1.8 0.2 1.6
ΔE+sp 2.3 –2.7 –0.5 2.3 –2.7 –0.5 –0.5 2.9
Δsp –1.2 –1.6 –1.7 –1.7 –2.2 –2.3 –0.7 1.3