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.

Авторы
Berzigiyarov P.K.1 , Zayets V.A. 1 , Ginzburg I.Y.1 , Razumov V.F.1 , Sheka E.F. 2
Редакторы
-
Издательство
John Wiley and Sons Inc.
Номер выпуска
2
Язык
Английский
Страницы
73-79
Статус
Опубликовано
Подразделение
-
Номер
-
Том
96
Год
2004
Организации
  • 1 Inst. of Problems of Chem. Physics, Russian Academy of Sciences, Moscow, Russian Federation
  • 2 People's Friendship Univ. of Russia, ul. Miklukho-Maklaya 6, Moscow, 117302, Russian Federation
Ключевые слова
Fine-grained and coarse-grained parallelism; Harmonic vibration large-scale calculations; NANOVIBR parallel codes; Quantum chemistry; Semiempirical NDDO and NDDO-WF approaches; Sp- and spd-basis
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/3674/