The Lennard-Jones lecture: the value of very-high-accuracy calculations in quantum chemistry
- 1 January 1984
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Faraday Symposia of the Chemical Society
- Vol. 19, 17-37
- https://doi.org/10.1039/fs9841900017
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.Keywords
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