E Theal Stewart 1960 Proc. Phys. Soc. 75 402 doi:10.1088/0370-1328/75/3/311
E Theal Stewart
Show affiliationsThe principles underlying Moffitt's method of atoms in molecules and Hurley's intra-atomic correlation correction are examined with the minimum of mathematical analysis, initially by reference to a wave function not involving configuration interaction (the simplest wave function for the lowest 1Σ+u state of the hydrogen molecule). Because of variational difficulties in more complex systems, and difficulties of interpretation in all systems, it is suggested that the evidence which Hurley has presented in support of asymptotic energy adjustments, convincing though it seems, should not be taken to justify the use of the intra-atomic correlation correction as a means of improving molecular wave functions.
31.15.vj Electron correlation calculations for atoms and ions: excited states
Issue 3 (1 March 1960)
Received 9 September 1959
E Theal Stewart 1960 Proc. Phys. Soc. 75 402
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