화학공학소재연구정보센터
Chemical Physics Letters, Vol.521, 20-25, 2012
On the accuracy of pseudopotentials designed for QMC calculations on molecules of the first row atoms
We report atomization energy differences between different sets of data obtained from accurate CCSD (T) calculations for diatomic molecules of first row atoms. We analyze in details the errors due to the use of pseudopotentials at various interatomic distances. Three different types of pseudopotential, specifically designed for Quantum Monte Carlo calculations, are considered. (C) 2011 Elsevier B. V. All rights reserved.