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Coupled-cluster and multireference configuration interaction study of the low-lying excited states of the H2O2-H2O complex

✍ Scribed by Linguerri, Roberto; Francisco, Joseph S.


Book ID
118068282
Publisher
American Institute of Physics
Year
2012
Tongue
English
Weight
728 KB
Volume
137
Category
Article
ISSN
0021-9606

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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