PARALLEL DIRECT SCF AND GRADIENT PROGRAM FOR WORKSTATION CLUSTERS

被引：96

作者：

BRODE, S

HORN, H

EHRIG, M

MOLDRUP, D

RICE, JE

AHLRICHS, R

机构：

[1] UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM,LEHRSTUHL THEORET CHEM,W-7500 KARLSRUHE,GERMANY

[2] IBM CORP,ALMADEN RES CTR,SAN JOSE,CA 95120

[3] BASF AG,W-6700 LUDWIGSHAFEN,GERMANY

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1993年 / 14卷 / 10期

关键词：

D O I：

10.1002/jcc.540141004

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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. (C) 1993 by John Wiley & Sons, Inc.

引用

页码：1142 / 1148

页数：7