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Volume 19, 1984
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The Lennard-Jones lecture: the value of very-high-accuracy calculations in quantum chemistry

Abstract

Five recent topics under research at Cambridge in ab initio quantum chemistry are reported: (a) the latest developments in methods for full CI calculations, (b) the convergence of the Møller–Plesset perturbation-theory series at the RHF and UHF level, using H2O and NH2 as examples, with energies up to 24th order, (c) a new way to calculate Møller–Plesset energy gradients and second derivatives, the latter needing only the solution of the first-order CPHF equations, (d) some calculations using the quantum Monte Carlo method compared with standard CI calculations and (e) high-accuracy calculations on Be2, Be3 and Be4 to demonstrate the value of such research.

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Article type: Paper
DOI: 10.1039/FS9841900017
Citation: Faraday Symp. Chem. Soc., 1984,19, 17-37
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    The Lennard-Jones lecture: the value of very-high-accuracy calculations in quantum chemistry

    N. C. Handy, Faraday Symp. Chem. Soc., 1984, 19, 17
    DOI: 10.1039/FS9841900017

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