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Article: Reports from USA Scientific advance knowledge in chemical theory and computation.
- Article from:
- Chemicals & Chemistry
- Article date:
- November 13, 2009
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"We present electronic structure calculations of the ultraviolet/visible (UV-vis) spectra of highly active push-pull chromophores containing the tricyanofuran (TCF) acceptor group. In particular, we have applied the recently developed long-range corrected Baer-Neuhauser-Livshits (BNL) exchange-correlation functional," scientists in the United States report.
"The performance of this functional compares favorably with other density functional theory (DFT) approaches, including the CAM-B3LYP functional. The accuracy of UV-vis results for these molecules is best at low values of attenuation parameters (gamma) for both BNL and CAM-B3LYP functionals. The optimal value ...