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Implementation of an electronic structure program system on the CYBER 205
Author(s) -
Ahlrichs Reinhart,
Böhm HansJoachim,
Ehrhardt Claus,
Scharf Peter,
Schiffer Heinz,
Lischka Hans,
Schindler Michael
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060307
Subject(s) - supercomputer , exploit , scalar (mathematics) , computer science , transformation (genetics) , computational science , parallel computing , mathematics , chemistry , computer security , biochemistry , geometry , gene
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.