화학공학소재연구정보센터
Chemical Physics Letters, Vol.458, No.4-6, 272-275, 2008
Gaussian-2 theory as a linear system
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. Published by Elsevier B.V.