An single program multiple data strategy for calculation of anharmonic vibrations
type: Item
instance of: scholarly article
title: An single program multiple data strategy for calculation of anharmonic vibrations
zbMATH Open document ID: 1110.92066
author: Didier Begue
author: Neil Gohaud
author: Ross Brown
author: Claude Pouchan
publication date: 2007-05-24T00:00:00Z
Mathematics Subject Classification ID: 92E99
Mathematics Subject Classification ID: 81V55
Mathematics Subject Classification ID: 92-04
zbMATH DE Number: 5156734
zbMATH Keywords: SPMD strategy
zbMATH Keywords: anharmonic frequencies
zbMATH Keywords: variational method
zbMATH Keywords: ethylene oxide
zbMATH Keywords: vibrational Schrödinger equation
describes a project that uses: P_Anhar
describes a project that uses: LAPACK
describes a project that uses: MPI
describes a project that uses: GAMESS-UK
describes a project that uses: NWChem
describes a project that uses: ScaLAPACK
describes a project that uses: GAUSSIAN
MaRDI profile type: Publication
full work available at URL: s10910-006-9163-0
OpenAlex ID: W1969393645
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cites work: The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
DOI: 10.1007/S10910-006-9163-0
published in: Journal of Mathematical Chemistry
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description: scientific article; zbMATH DE number 5156734