ACCURATE QUANTUM-CHEMICAL CALCULATION OF THE RELATIVE ENERGETICS OF C-20 CARBON CLUSTERS VIA LOCALIZED MULTIREFERENCE PERTURBATION CALCULATIONS

We present the first correlated ab initio calculations on isomers of C -20 clusters with accurate basis sets using pseudospectral methods. Th ese calculations are in quantitative agreement with the quantum Monte Carlo results and disagree strongly with density functional results. ( C) 1998 Elsevier Science B.V. All rights reserved.