Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models

Excitation energies of H2O, N2 and C2 in

Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory

✍ Ove Christiansen; Henrik Koch; Poul Jørgensen; Jeppe Olsen 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 717 KB

Singlet excitation energies of H20, N 2 and C 2 have been calculated in full configuration interaction (FCI) and in the coupled cluster model hierarchy CCS, CC2, CCSD and CC3. Excitation energies are improved at each level in the coupled cluster hierarchy, with a decrease in the error compared to FC