Title of article
A full CI algorithm on the CRAY T3D. Application to the NH3 molecule
Author/Authors
Evangelisti، نويسنده , , Stefano and Bendazzoli، نويسنده , , Gian Luigi and Ansaloni، نويسنده , , Roberto A. Rossi، نويسنده , , Elda، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1995
Pages
6
From page
353
To page
358
Abstract
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.
Journal title
Chemical Physics Letters
Serial Year
1995
Journal title
Chemical Physics Letters
Record number
1770857
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