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New benchmarks for the second‐order correlation energies of Ne and Ar through the finite element MP2 method
Author(s) -
Flores Jesús R.
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21742
Subject(s) - extrapolation , wave function , electronic correlation , order (exchange) , function (biology) , finite element method , symmetry (geometry) , physics , quantum mechanics , atomic physics , mathematical physics , mathematics , electron , mathematical analysis , geometry , thermodynamics , finance , evolutionary biology , economics , biology
The finite element second‐order Møller–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. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008