NANOVIBR: Parallel codes for semiempirical quantum chemical and harmonic vibration large-scale calculations

Package NANOVIBR is a further development of the NANOPACK software (Int J Quantum Chem 2002, 88, 449) and is dedicated to both semiempirical quantum chemical (QCh) calculations of nano-sized systems and harmonic vibrational problem solution for several hundred atom systems, with a particular stress on the latter. Sequential codes CLUSTER-Z1 and CLUSTER-Z2 form the ground of the package and provide extended QCh calculations of structural and electronic characteristics in the sp- and spd-basis, as well as of force fields, harmonic vibrational frequencies, infrared, and Raman spectra intensities. The combination of fine-grained (self-consistent field calculation) and coarse-grained (Hessian and spectra intensities) regimes of the parallel codes implementation results in a considerable enhancement of the calculation speed-up

NANOVIBR: Parallel codes for semiempirical quantum chemical and harmonic vibration large-scale calculations

Package NANOVIBR is a further development of the NANOPACK software (Int J Quantum Chem 2002, 88, 449) and is dedicated to both semiempirical quantum chemical (QCh) calculations of nano-sized systems and harmonic vibrational problem solution for several hundred atom systems, with a particular stress on the latter. Sequential codes CLUSTER-Z1 and CLUSTER-Z2 form the ground of the package and provide extended QCh calculations of structural and electronic characteristics in the sp- and spd-basis, as well as of force fields, harmonic vibrational frequencies, infrared, and Raman spectra intensities. The combination of fine-grained (self-consistent field calculation) and coarse-grained (Hessian and spectra intensities) regimes of the parallel codes implementation results in a considerable enhancement of the calculation speed-up

Positive side of disorder: Statistical fluorene-carbazole-TTBTBTT terpolymers show improved optoelectronic and photovoltaic properties compared to the regioregular structures

We report a systematic study of a family of statistical fluorene-carbazole-TTBTBTT terpolymers with a variable fluorene-to-carbazole ratio. It has been shown that changing the molecular composition of the polymers affects significantly their characteristics such as absorption spectrum, extinction coefficients, position of the frontier energy levels and charge carrier mobility. Power conversion efficiencies of 6.4–7.0% were obtained for the best-performing carbazole-rich and fluorene-rich terpolymers. Most importantly, we showed that optoelectronic properties (particularly, the extinction coefficients defining the light harvesting ability) and photovoltaic performances of conventional regioregular copolymers in the blends with [70]PCBM can be significantly improved simply by introducing a “rational disorder” in the polymer chains using statistical copolymerization of certain building blocks taken in appropriate ratios