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A full CI algorithm on the CRAY T3D. Application to the NH3 molecule

✍ Scribed by Stefano Evangelisti; Gian Luigi Bendazzoli; Roberto Ansaloni; Elda Rossi

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
619 KB
Volume
233
Category
Article
ISSN
0009-2614

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✦ Synopsis

A full configuration interaction algorithm on the CRAY T3D massively parallel computer has been implemented. The algorithm shows good scaling behaviour as a function of the number of processors. As an application, we studied a problem that has attracted the attention of several authors in the past, i.e. the determination of the ground state energy of ammonia with a valence double-zeta plus polarization (vdzp) basis set.

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