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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 108, 2010 - Issue 13
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Research Articles

Analytical nuclear gradients of the explicitly correlated Møller–Plesset second-order energy

Sebastian Höfener Institute of Physical Chemistry, Karlsruhe Institute of Technology, KIT Campus South, Kaiserstraße 12, D-76131 Karlsruhe, Germany
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Wim Klopper Institute of Physical Chemistry, Karlsruhe Institute of Technology, KIT Campus South, Kaiserstraße 12, D-76131 Karlsruhe, GermanyCorrespondence[email protected]
Pages 1783-1796 | Received 22 Mar 2010, Accepted 18 Apr 2010, Published online: 12 Jul 2010

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Réka A. Horváth & Mihály Kállay. Basis set limit MP2 energies for extended molecules via a reduced-cost explicitly correlated approach. Molecular Physics 0:0.
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Lars Urban, Henryk Laqua, Travis H. Thompson & Christian Ochsenfeld. (2024) Efficient Exploitation of Numerical Quadrature with Distance-Dependent Integral Screening in Explicitly Correlated F12 Theory: Linear Scaling Evaluation of the Most Expensive RI-MP2-F12 Term. Journal of Chemical Theory and Computation.
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Nisha Mehta, Golokesh Santra & Jan M.L. Martin. (2023) Is explicitly correlated double-hybrid density functional theory advantageous for vibrational frequencies?. Canadian Journal of Chemistry 101:9, pages 656-663.
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Lars Urban, Henryk Laqua & Christian Ochsenfeld. (2022) Highly Efficient and Accurate Computation of Multiple Orbital Spaces Spanning Fock Matrix Elements on Central and Graphics Processing Units for Application in F12 Theory. Journal of Chemical Theory and Computation 18:7, pages 4218-4228.
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Ricardo M. Borges, Sean M. Colby, Susanta Das, Arthur S. Edison, Oliver Fiehn, Tobias Kind, Jesi Lee, Amy T. Merrill, Kenneth M. MerzJr.Jr., Thomas O. Metz, Jamie R. Nunez, Dean J. Tantillo, Lee-Ping Wang, Shunyang Wang & Ryan S. Renslow. (2021) Quantum Chemistry Calculations for Metabolomics. Chemical Reviews 121:10, pages 5633-5670.
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Constance E. Warden, Daniel G. A. Smith, Lori A. Burns, Uğur Bozkaya & C. David Sherrill. (2020) Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory. The Journal of Chemical Physics 152:12.
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Werner Győrffy & Hans-Joachim Werner. (2018) Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12. The Journal of Chemical Physics 148:11.
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Werner Győrffy, Gerald Knizia & Hans-Joachim Werner. (2017) Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics 147:21.
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Andreas Grüneis, So Hirata, Yu-ya Ohnishi & Seiichiro Ten-no. (2017) Perspective: Explicitly correlated electronic structure theory for complex systems. The Journal of Chemical Physics 146:8.
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Denis Bokhan, Dmitrii N. Trubnikov & Rodney J. Bartlett. (2016) Electric multipole moments calculation with explicitly correlated coupled-cluster wavefunctions. The Journal of Chemical Physics 144:23.
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Sebastian Höfener, Michael Trumm, Carsten Koke, Johannes Heuser, Ulf Ekström, Andrej Skerencak-Frech, Bernd Schimmelpfennig & Petra J. Panak. (2016) Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution. Physical Chemistry Chemical Physics 18:11, pages 7728-7736.
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Joachim Friedrich. (2015) Efficient Calculation of Accurate Reaction Energies—Assessment of Different Models in Electronic Structure Theory. Journal of Chemical Theory and Computation 11:8, pages 3596-3609.
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Filipp Furche, Reinhart Ahlrichs, Christof Hättig, Wim Klopper, Marek Sierka & Florian Weigend. (2013) Turbomole. WIREs Computational Molecular Science 4:2, pages 91-100.
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Zoltán Rolik, Lóránt Szegedy, István Ladjánszki, Bence Ladóczki & Mihály Kállay. (2013) An efficient linear-scaling CCSD(T) method based on local natural orbitals. The Journal of Chemical Physics 139:9.
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Konrad Patkowski. (2013) Basis set converged weak interaction energies from conventional and explicitly correlated coupled-cluster approach. The Journal of Chemical Physics 138:15.
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David S. Hollman, Jeremiah J. Wilke & Henry F. Schaefer. (2013) Explicitly correlated atomic orbital basis second order Møller–Plesset theory. The Journal of Chemical Physics 138:6.
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Nils Middendorf, Sebastian Höfener, Wim Klopper & Trygve Helgaker. (2012) Calculation of the two-electron Darwin term using explicitly correlated wave functions. Chemical Physics 401, pages 146-151.
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. (2012) Theoretische Chemie 2011. Nachrichten aus der Chemie 60:3, pages 323-331.
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Christof Hättig, Wim Klopper, Andreas Köhn & David P. Tew. (2011) Explicitly Correlated Electrons in Molecules. Chemical Reviews 112:1, pages 4-74.
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A. Daniel Boese, Georg Jansen, Martin Torheyden, Sebastian Höfener & Wim Klopper. (2011) Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride. Phys. Chem. Chem. Phys. 13:3, pages 1230-1238.
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