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    JCC
    2007
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    New parallel algorithm for MP2 energy gradient calculations
    13 years 4 months ago
    New parallel algorithm for MP2 energy gradient calculations
    Download  www.public.iastate.edu
    Abstract: A new parallel algorithm has been developed for calculating the analytic energy derivatives of full accuracy second order Møller-Plesset perturbation theory (MP2). Its m...
    Kazuya Ishimura, Peter Pulay, Shigeru Nagase
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