Ab initio quasidiabatic states for the reaction N + CH → NC + H

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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Savitzky-Golay Smoothing Filters

William H. Press, Saul A. Teukolsky · Computers in Physics · 1990 · 11.8K citations · Full text

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The CASSCF state interaction method

Per‐Åke Malmqvist, Björn O. Roos · Chemical Physics Letters · 1989 · 1K citations

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Intersection of potential energy surfaces in polyatomic molecules

G. Herzberg, H. C. Longuet–Higgins · Discussions of the Faraday Society · 1963 · 981 citations

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On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei

C. Alden Mead, Donald G. Truhlar · The Journal of Chemical Physics · 1979 · 871 citations

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