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Bozkaya, Uğur, Sherrill, C. David (2013) Analytic energy gradients for the orbital-optimized second-order Møller–Plesset perturbation theory. The Journal of Chemical Physics, 138 (18). 184103pp. doi:10.1063/1.4803662

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Reference TypeJournal (article/letter/editorial)
TitleAnalytic energy gradients for the orbital-optimized second-order Møller–Plesset perturbation theory
JournalThe Journal of Chemical Physics
AuthorsBozkaya, UğurAuthor
Sherrill, C. DavidAuthor
Year2013 (May 14)Volume138
Issue18
PublisherAIP Publishing
DOIdoi:10.1063/1.4803662Search in ResearchGate
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Mindat Ref. ID2359445Long-form Identifiermindat:1:5:2359445:0
GUID0
Full ReferenceBozkaya, Uğur, Sherrill, C. David (2013) Analytic energy gradients for the orbital-optimized second-order Møller–Plesset perturbation theory. The Journal of Chemical Physics, 138 (18). 184103pp. doi:10.1063/1.4803662
Plain TextBozkaya, Uğur, Sherrill, C. David (2013) Analytic energy gradients for the orbital-optimized second-order Møller–Plesset perturbation theory. The Journal of Chemical Physics, 138 (18). 184103pp. doi:10.1063/1.4803662
In(2013, May) The Journal of Chemical Physics Vol. 138 (18) AIP Publishing

See Also

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Bozkaya, Uğur (2013) Analytic energy gradients for the orbital-optimized third-order Møller–Plesset perturbation theory. The Journal of Chemical Physics, 139 (10). 104116pp. doi:10.1063/1.4820877
Bozkaya, Uğur, Turney, Justin M., Yamaguchi, Yukio, Schaefer, Henry F., Sherrill, C. David (2011) Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics, 135 (10). 104103pp. doi:10.1063/1.3631129
Bozkaya, Uğur, Sherrill, C. David (2014) Orbital-optimized MP2.5 and its analytic gradients: Approaching CCSD(T) quality for noncovalent interactions. The Journal of Chemical Physics, 141 (20). 204105pp. doi:10.1063/1.4902226
Bozkaya, Uğur, Sherrill, C. David (2013) Orbital-optimized coupled-electron pair theory and its analytic gradients: Accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions. The Journal of Chemical Physics, 139 (5). 54104pp. doi:10.1063/1.4816628
Bozkaya, Uğur (2011) Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: Application to symmetry breaking problems. The Journal of Chemical Physics, 135 (22). 224103pp. doi:10.1063/1.3665134
Bozkaya, Uğur (2014) Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Møller–Plesset perturbation theory. The Journal of Chemical Physics, 141 (12). 124108pp. doi:10.1063/1.4896235
Lan, Tran Nguyen, Yanai, Takeshi (2013) Correlated one-body potential from second-order Møller-Plesset perturbation theory: Alternative to orbital-optimized MP2 method. The Journal of Chemical Physics, 138 (22). 224108pp. doi:10.1063/1.4809983
Bozkaya, Uğur (2014) Erratum: “Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Møller–Plesset perturbation theory” [J. Chem. Phys. 141, 124108 (2014)]. The Journal of Chemical Physics, 141 (21). 219901pp. doi:10.1063/1.4903269
Ünal, Aslı, Bozkaya, Uğur (2024) Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation. The Journal of Chemical Physics, 161 (11). doi:10.1063/5.0223132
Si, Dejun, Li, Hui (2011) Analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculation. The Journal of Chemical Physics, 135 (14). 144107pp. doi:10.1063/1.3649947
Schweizer, Sabine, Doser, Bernd, Ochsenfeld, Christian (2008) An atomic orbital-based reformulation of energy gradients in second-order Møller–Plesset perturbation theory. The Journal of Chemical Physics, 128 (15). 154101pp. doi:10.1063/1.2906127
 
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