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Implementation of an electronic structure program system on the CYBER 205

✍ Scribed by Reinhart Ahlrichs; Hans-Joachim Böhm; Claus Ehrhardt; Peter Scharf; Heinz Schiffer; Hans Lischka; Michael Schindler

Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
858 KB
Volume
6
Category
Article
ISSN
0192-8651

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✦ Synopsis

The CGTO integral evaluation, SCF, SCF-gradient, integral transformation, and MR-CI (SD) steps of the COLUMBUS system of programs have been adapted for the CYBER 205. A description is given of our efforts and the partly heavy modifications necessary to exploit the potential of this supercomputer and to avoid its shortcomings. Typical timings are reported, vector and scalar performance are compared.

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