Performance of multiplicity-based energy correctors for molecules containing second-row elements.
We introduce a posteriori multiplicity-based corrections to ab initio energies in order to reproduce experimental atomization energies. This simple approach, as compared to the alternative ones to improve density functionals and standard correlated methods, requires less computational resources than higher levels of theory. We extend our approach to include molecules containing second-row elements. Molecules are taken from the Gaussian sets for which experimental values are known with errors of less than 1 kcal/mol. We postulate that inexpensive multiplicity-based corrections can account for effects that are not accounted because of the low level of theory of the method or because of the small basis used for the calculations.
Department of Chemical Engineering, Texas A&M University, College Station, Texas 77843, USA.
Luis A
LA
Agapito
Martha G
MG
Maffei
Pablo F
PF
Salazar
Jorge M
JM
Seminario