Title of article
Passing the several billion limit in FCI calculations on a mini-computer. A norm-consistent zero CI threshold estimate within the dynamic CI approach
Author/Authors
Mitrushenkov، نويسنده , , Alexander O. and Dmitriev، نويسنده , , Yuri Yu.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1995
Pages
4
From page
410
To page
413
Abstract
An efficient procedure for the energy estimate in the zero CI threshold limit is suggested within the dynamic CI approach. The procedure gives accurate estimates of full-CI energies. It is illustrated by numerical examples for some large scale full-CI problems including 7.2 billion determinants calculations for the H2O molecule.
Journal title
Chemical Physics Letters
Serial Year
1995
Journal title
Chemical Physics Letters
Record number
1773171
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