A FULL CI ALGORITHM ON THE CRAY T3D - APPLICATION TO THE NH3 MOLECULE

被引：25

作者：

EVANGELISTI, S

BENDAZZOLI, GL

ANSALONI, R

ROSSI, E

机构：

[1] CRAY RES SRL,I-20122 MILAN,ITALY

[2] CINECA,I-40033 CASALECCHIO RENO,ITALY

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 233卷 / 04期

关键词：

D O I：

10.1016/0009-2614(94)01461-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A full configuration interaction algorithm on the GRAY T3D massively parallel computer has been implemented. The algorithm shows good scaling behaviour as a function of the number of processors. ks 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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页码：353 / 358

页数：6

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