Parallel direct SCF and gradient program for workstation clusters

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

doi:10.1002/jcc.540141004

Journal of Computational Chemistry

Paper

01 Jan 1993

Parallel direct SCF and gradient program for workstation clusters

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Abstract

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. © John Wiley & Sons, Inc. Copyright © 1993 John Wiley & Sons, Inc.

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Design of optimized photorefractive polymers: A novel class of chromophores Rüdiger Wortmann, Constantina Poga

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