Analytic energy gradient for the projected Hartree–Fock method

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2014
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AIP Publishing
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We derive and implement the analytic energy gradient for the symmetry Projected Hartree–Fock (PHF) method avoiding the solution of coupled-perturbed HF-like equations, as in the regular unprojected method. Our formalism therefore has mean-field computational scaling and cost, despite the elaborate multi-reference character of the PHF wave function. As benchmark examples, we here apply our gradient implementation to the ortho-, meta-, and para-benzyne biradicals, and discuss their equilibrium geometries and vibrational frequencies.

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Schutski, Roman, Jiménez-Hoyos, Carlos A. and Scuseria, Gustavo E.. "Analytic energy gradient for the projected Hartree–Fock method." The Journal of Chemical Physics, 140, no. 20 (2014) AIP Publishing: http://dx.doi.org/10.1063/1.4876490.

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