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Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N[sub 2]

✍ Scribed by Larsen, Helena; Olsen, Jeppe; Jørgensen, Poul; Christiansen, Ove


Book ID
115514788
Publisher
American Institute of Physics
Year
2000
Tongue
English
Weight
379 KB
Volume
113
Category
Article
ISSN
0021-9606

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Excitation energies of H2O, N2 and C2 in
✍ 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