Title of article
Gaussian-2 theory as a linear system
Author/Authors
Brand، نويسنده , , Holmann V. Brand، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2008
Pages
4
From page
272
To page
275
Abstract
We present a procedure for scaling the additive energy terms in the Gaussian-2 (G2) theory by solving a linear system of equations Ax = b using matrix algebra. Our procedure reduces the average absolute deviation (AAD) from 1.20 kcal/mol of the original G2 theory to 0.94 kcal/mol with respect to the G2/91 test set of 125 energies of first-and second-row compounds.
Journal title
Chemical Physics Letters
Serial Year
2008
Journal title
Chemical Physics Letters
Record number
1924286
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