An single program multiple data strategy for calculation of anharmonic vibrations

DOI10.1007/S10910-006-9163-0zbMath1110.92066OpenAlexW1969393645MaRDI QIDQ882565

Didier Begue, Neil Gohaud, Claude Pouchan, Ross Brown

Publication date: 24 May 2007

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-006-9163-0

zbMATH Keywords

variational methodvibrational Schrödinger equationanharmonic frequenciesethylene oxideSPMD strategy

Mathematics Subject Classification ID

Chemistry (92E99) Molecular physics (81V55) Software, source code, etc. for problems pertaining to biology (92-04)

Uses Software

• Unnamed Item
• Unnamed Item
• GAUSSIAN
• NWChem
• MPI
• GAMESS-UK
• P_Anhar

Cites Work

• Unnamed Item
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
• Parallel algorithms for coupled-cluster methods
• Parallelization of multi-reference coupled-cluster method
• High performance computational chemistry: An overview of NWChem a distributed parallel application
• Parallel calculations of molecular properties
• A parallel full-CI algorithm
• Adaptive parallel computing on heterogeneous networks with mpC

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