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Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.
Bozkaya U. Bozkaya U. J Chem Phys. 2013 Sep 14;139(10):104116. doi: 10.1063/1.4820877. J Chem Phys. 2013. PMID: 24050337
Analytic energy gradients for the orbital-optimized third-order Moller-Plesset perturbation theory (OMP3) [U. Bozkaya, J. Chem. Phys. 135, 224103 (2011)] are presented. The OMP3 method is applied to problematic chemical systems with challenging electronic structures …
Analytic energy gradients for the orbital-optimized third-order Moller-Plesset perturbation theory (OMP3) [U. Bozkaya, J. Chem …
53 results