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Volume 1 (1) 1996, 7-18

The Role of Efficient Programming in Theoretical Chemistry and Physics Problems

Cencek Wojciech

Department of Chemistry, A. Mickiewicz University,
Grunwaldzka 6, 60-780 Poznań, Poland

DOI:   10.12921/cmst.1996.01.01.07-18

OAI:   oai:lib.psnc.pl:464

Abstract:

Various aspects of efficient programming of high-performance computer systems are discussed, using an example from modern electronic structure theory. It is shown that efficient programming is indispensable in today’s theoretical studies by reducing drastically involved computer time. Timings from our quantum chemical program CORREL are given for several platforms ranging from Cray Y-MP EL to PC/486.

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