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Parallel direct SCF and gradient program for workstation clusters

✍ Scribed by Stefan Brode; Hans Horn; Michael Ehrig; Diane Moldrup; Julia E. Rice; Reinhart Ahlrichs

Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
627 KB
Volume
14
Category
Article
ISSN
0192-8651

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✦ Synopsis

A parallel direct SCF and gradient program for workstation clusters has been implemented on the basis of the ab initio program package TURBOMOLE. Applications on large molecular systems monitor an appreciable speedup in residence time.

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