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• W2331983357 abstract "Equation of motion excitation energy coupled-cluster (EOMEE-CC) methods including perturbative triple excitations have been used to set benchmark results for the excitation energy and oscillator strength of the building units of DNA, i.e., cytosine, guanine, adenine and thymine. In all cases the lowest twelve transitions have been considered including valence and Rydberg ones. Triple-ζ basis sets with diffuse functions have been used and the results are compared to CC2, CASPT2, TDDFT, and DFT/MRCI results from the literature. The results clearly show that it is only the EOMEE-CCSD(T) that is capable of providing accuracy of about 0.1 eV. EOMEE-CCSD systematically overshoots the energy of all types of transitions by 0.1–0.3 eV, whereas CC2 is surprisingly accurate for ππ* transitions but fails (often badly) for nπ* and Rydberg transitions. DFT and CASPT2 seem to give reliable results for the lowest transition, but the error increases fast with the excitation level. The differences in the excitation energies often change the energy ordering of the states, which should even influence the conclusions of excited state dynamics obtained with these approximate methods. The results call for further benchmark calculations on larger building blocks of DNA (nucleosides, basis pairs) at the CCSD(T) level." @default.
• W2331983357 created "2016-06-24" @default.
• W2331983357 creator A5000064478 @default.
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• W2331983357 creator A5045574652 @default.
• W2331983357 creator A5088187289 @default.
• W2331983357 date "2012-06-06" @default.
• W2331983357 modified "2023-09-30" @default.
• W2331983357 title "Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck–Condon Region" @default.
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• W2331983357 doi "https://doi.org/10.1021/jp300977a" @default.
• W2331983357 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22587574" @default.
• W2331983357 hasPublicationYear "2012" @default.
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