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

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. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004

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