NANOPACK: PARALLEL CODES FOR SEMIEMPIRICAL QUANTUM-CHEMICAL CALCULATIONS OF LARGE SYSTEMS IN THE SP- AND SPD-BASIS

NANOPACK: PARALLEL CODES FOR SEMIEMPIRICAL QUANTUM-CHEMICAL CALCULATIONS OF LARGE SYSTEMS IN THE SP- AND SPD-BASIS

A parallel implementation of the conventionally used NDDO (MNDO, AM1, PM3, CLUSTER-Z1) and modified NDDO-WF (CLUSTER-Z2) techniques for semiempirical quantumchemical calculations of large molecular systems in the sp- and spd-basis, respectively, is described. The atom-pair distribution of data over...

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Bibliographic Details
Main Authors: PARVAZ K. BERZIGIYAROV, VALENTINE A. ZAYETS, ILYA YA. GINZBURG, VLADIMIR F. RAZUMOV, ELENA F. SHEKA
Format: Article
Language:English
Published: Gdańsk University of Technology 2002-04-01
Series:TASK Quarterly
Subjects:
quantum chemistry
NANOPACK parallel codes
semiempirical NDDO and NDDO-WF approaches
sp- and spd-basis
Online Access:https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2252

Internet

https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2252

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