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 Moller–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 Moller–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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