D Moncrieff and S Wilson 1999 J. Phys. B: At. Mol. Opt. Phys. 32 2195 doi:10.1088/0953-4075/32/9/310
On the accuracy of the algebraic approximation in molecular electronic structure calculations: VIII. Matrix Hartree-Fock and many-body perturbation theory applied to a negative molecular ion
D Moncrieff
and S Wilson
A previously reported study of the CN- anion at the matrix Hartree-Fock level failed to match the accuracy achieved in studies of isoelectronic neutral diatomic systems. In this paper, we examine the CN- ion again at both the Hartree-Fock level and including the effects of electron correlation by means of finite-order many-body perturbation theory. A basis set which supports a matrix Hartree-Fock energy 2.0 µHartree above the corresponding finite difference energy is constructed. Over 98.5% of an estimate of the exact second-order correlation energy component is recovered by a basis set containing atom-centred and bond-centred functions of s, p, d, f, g and h symmetry. The calculated energies are compared with those supported by other published basis sets.
- PACS
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31.15.xr Self-consistent-field methods
31.15.ve Electron correlation calculations for atoms and ions: ground state
- Subjects
- Dates
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Issue 9 (14 May 1999)
Received 4 December 1998
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On the accuracy of the algebraic approximation in molecular electronic structure calculations: VIII. Matrix Hartree-Fock and many-body perturbation theory applied to a negative molecular ion
D Moncrieff and S Wilson 1999 J. Phys. B: At. Mol. Opt. Phys. 32 2195
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