期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 5, 期 3, 页码 555-564出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct800256j
关键词
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资金
- Deutsche Forschungsgemeinschaft [SFB 663, project C4]
- Danish Center for Scientific Computing, FNU
- Carlsberg Foundation (SPAS)
- Deutscher Akademischer Austausch Dienst
CCSDR(3) calculations of vertical excitation energies are reported for a set of 24 molecules and 121 excited valence singlet states from a recently published benchmark of organic molecules. The same geometries (MP2/6-31G*) and basis set (TZVP) were employed as in our previous linear response CC2, CCSD, and CC3 calculations. The CCSDR(3) results are compared against the CCSD and CC3 results. Statistical evaluation of all CCSDR(3) excitation energies gives mean absolute deviations of 0.09 eV from CC3 and 0.30 eV from CCSD. For excited states, which are dominated by single excitations, the absolute mean deviation from CC3 is reduced to 0.02 eV and the maximum deviation is 0.09 eV. CCSDR(3) is thus a very cost-effective accurate alternative to CC3.
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