New benchmarks for the second-order correlation energies of Ne and Ar through the finite element MP2 method

摘要

The finite element second-order Moller-Plesset method has been employed to improve the accuracy of the second-order correlation energies of symmetry-adapted electron pairs and to provide values for the coefficient of the leading term of their asymptotic expansions (AEs). The use of multigrid procedures in combination with radial extrapolation techniques and the improvement of angular extrapolation procedures through the use of AE coefficients obtained from the Hartree-Fock wave function (K. Jankowski et al., Mol. Phys. 2006, 104, 2213) have lead to a considerable improvement over previous results. (c) 2008 Wiley Periodicals, Inc.