Implementation of an electronic structure program system on the CYBER 205

Reinhart Ahlrichs, Hans‐Joachim ‐J Böhm, Claus Ehrhardt, Peter Scharf, Heinz Schiffer, Hans Lischka, Michael Schindler

Research output: Contribution to journalArticlepeer-review

134 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)200-208
Number of pages9
JournalJournal of Computational Chemistry
Volume6
Issue number3
DOIs
StatePublished - Jun 1985

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