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- W2014019145 startingPage "2425" @default.
- W2014019145 abstract "Many-body perturbation theory, formulated within the algebraic approximation, is used to determine the correlation energy of the ground state of the nitrogen molecule. Systematically constructed even-tempered basis sets of Gaussian-type functions, which have been shown to achieve an accuracy approaching Hartree in matrix Hartree - Fock calculations, have been developed to afford basis sets suitable for electron correlation studies using the second-order many-body perturbation expansion. Over 98% of an empirical estimate of the ground-state correlation energy of the molecule at its equilibrium geometry is recovered by using a basis set constructed from even-tempered sets centred on the atoms and on the bond midpoint and containing functions of s, p, d, f, g and h symmetry. The importance of functions with i symmetry is also assessed. It is estimated that the calculated correlation energy corresponds to 99.1% of the exact second-order energy. The correlation energy obtained in the present study is compared with second-order energies obtained by using previously reported basis sets, which are shown to recover, at best, about 10% less of the empirical correlation energy estimate." @default.
- W2014019145 created "2016-06-24" @default.
- W2014019145 creator A5009051263 @default.
- W2014019145 creator A5022981076 @default.
- W2014019145 date "1996-06-28" @default.
- W2014019145 modified "2023-09-27" @default.
- W2014019145 title "On the accuracy of the algebraic approximation in molecular electronic structure calculations: V. Electron correlation in the ground state of the nitrogen molecule" @default.
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