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NANOVIBR: Parallel codes for semiempirical quantum chemical and harmonic vibration large‐scale calculations
Author(s) -
Berzigiyarov Parvaz K.,
Zayets Valentine A.,
Ginzburg Ilya Y.,
Razumov Vladimir F.,
Sheka Elena F.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10544
Subject(s) - quantum , coupled cluster , harmonic , chemistry , vibration , raman spectroscopy , field (mathematics) , cluster (spacecraft) , hessian matrix , atomic physics , molecular physics , quantum mechanics , physics , molecule , mathematics , computer science , pure mathematics , programming language
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