期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 8, 期 1, 页码 245-256出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct200764g
关键词
-
资金
- National Science Foundation [CHE 0952253]
- Foundation for Polish Science (START)
For range-separated hybrid density functionals, the consequences of using system-specific range-separation parameters (gamma) in calculations of optical rotations (ORs) are investigated. Computed ORs at three wavelengths are reported for methyloxirane, norbornenone, beta-pinene, [6]helicene, [7]helicene, and two derivatives of [6]helicene. The gamma parameters are adjusted such that Kohn-Sham density functional calculations satisfy the condition -epsilon(HOMO) (N) = IP. For beta-pinene, the behavior of the energy as a function of fractional total charge is also tested. For the test set of molecules, comparisons of ORs with available coupled-cluster and experimental data indicate that the gamma tuning leads to improved results for beta-pinene and the helicenes and does not do too much harm in other cases.
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