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Hartree–Fock orbitals which obey the nuclear cusp condition

Galek, Peter T. A. and Handy, Nicholas C. and Cohen, Aron J. and Chan, Garnet Kin-Lic (2005) Hartree–Fock orbitals which obey the nuclear cusp condition. Chemical Physics Letters, 404 (1-3). pp. 156-163. ISSN 0009-2614. doi:10.1016/j.cplett.2005.01.071.

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Recently we have constructed a self-consistent field program which uses Slater-type orbital (STO) basis sets. Here, we show how to amend the program so that orbitals are obtained that exactly satisfy the nuclear cusp conditions. Example calculations are presented, and in particular the question of the choice of appropriate STO basis functions is addressed. We examine variational Monte Carlo and the behaviour of the local energy using nuclear cusp-obeying orbitals. We also investigate properties which require the value of the wavefunction at the nucleus; in particular the Fermi contact term is examined.

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Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2005 Elsevier B.V. Received 8 December 2004; in final form 20 January 2005.
Issue or Number:1-3
Record Number:CaltechAUTHORS:20161220-115104900
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:72985
Deposited By: Donna Wrublewski
Deposited On:20 Dec 2016 21:01
Last Modified:11 Nov 2021 05:09

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