A User-Oriented Set of Quantum Chemical Benchmarks

DOI10.1007/978-3-642-55526-8_13MaRDI QIDQ4429566zbMATH OpenOpenAlexFDO

Authors Ludger Palm, Frank Brechtefeld

Publication date 26 September 2003

Published in High Performance Computing in Science and Engineering, Munich 2002 (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/978-3-642-55526-8_13

zbMATH Keywords

albanespolyglycines

Mathematics Subject Classification ID

Computational methods for problems pertaining to biology (92-08) Chemistry (92E99)

Recommendations

• High performance computing on the Cray T3E and IBM SP2 systems with the parallel version of GAUSSIAN 94
• Ab initio quantum chemistry on a ccNUMA architecture using openMP. III
• High performance computational chemistry: An overview of NWChem a distributed parallel application
• Parallel calculations of molecular properties
• Parallelization of SCF calculations within Q-Chem

Cited in

(1)

• High performance computing on the Cray T3E and IBM SP2 systems with the parallel version of GAUSSIAN 94

Describes a project that uses

Uses Software

• GAUSSIAN
• NWChem
• TURBOMOLE

This page was built for publication: A User-Oriented Set of Quantum Chemical Benchmarks

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q4429566)