| Autor: |
Berzigiyarov, Parvaz K., Zayets, Valentine A., Ginzburg, Ilya Y., Razumov, Vladimir F., Sheka, Elena F. |
| Předmět: |
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| Zdroj: |
International Journal of Quantum Chemistry; 2004, Vol. 96 Issue 2, p73-79, 7p |
| Abstrakt: |
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 [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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