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
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
Journal title :
Chemical Physics Letters