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
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
Journal title :
Chemical Physics Letters