RI-MP2: optimized auxiliary basis sets and demonstration of efficiency

Keywords

Basis (linear algebra), Computation, Symmetry (geometry), Charge (physics), Extension (predicate logic)

References

• Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD programFrank Haase, Reinhart Ahlrichs — 1993
• Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theoryAdel El Azhary, Guntram Rauhut, Péter Pulay — 1998
• Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentialsKarin Eichkorn, Florian Weigend, Oliver Treutler — 1997
• Integral approximations for LCAO-SCF calculationsOlav Vahtras, Jan Almløf, Martin W. Feyereisen — 1993
• Determination and use of response densitiesElfi Kraka, Jürgen Gauß, Dieter Cremer — 1991
• Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to KrAnsgar Schäfer, Christian Huber, Reinhart Ahlrichs — 1994
• Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogenThom H. Dunning — 1989
• Fully optimized contracted Gaussian basis sets for atoms Li to KrAnsgar Schäfer, Hans W. Horn, Reinhart Ahlrichs — 1992
• RI-MP2: first derivatives and global consistencyFlorian Weigend, Marco Häser — 1997

Cited by

• Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation.Christof Hättig, Arnim Hellweg, Andreas Köhn — 2006
• A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer.一郎 菅原 — 2006
• Photophysics of intramolecularly hydrogen-bonded aromatic systems: ab initio exploration of the excited-state deactivation mechanisms of salicylic acid.Reuel Shinnar, Cheng A. Feng — 2006
• A post-SCF complete basis set study on the recognition patterns of uracil and cytosine by aromatic and pi-aromatic stacking interactions with amino acid residues.Rémy Herrera — 2008
• Adsorption of single Cu atoms at differently stabilized polar ZnO surfaces: An ab initio study唐燕春, 艾长军, ZHANG Li — 2008
• Noncovalent metal-metal interactions: the crucial role of london dispersion in a bimetallic indenyl system.Laura Fuentes Vega — 2009
• Theoretical study of Cu(38-n)Au(n) clusters using a combined empirical potential-density functional approach.Trung Dung Tran, Roy L. Johnston — 2009
• Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods.Robert C. Juvinall, Edwin M. Smith — 2009
• Carbodiylides C(ECp*)2 (E=B-Tl): another class of theoretically predicted divalent carbon(0) compounds.朝子 平山, 美砂子 宮崎 — 2010
• Semiconducting clathrates meet gas hydrates: Xe₂₄[Sn₁₃₆].Antti J. Karttunen, Thomas F. Fässler — 2014
• Nuclear motion in the σ-bound regime of metal-H₂ complexes: [Mg(H₂)(n=1-6)]²⁺.逸美 今釜, 裕之 山本, 能文 井畔 — 2014
• Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods.Thomas Kalbro — 2015
• Theoretical Study of the Dissociation Energy of First-Row Metallocenium Ions.Giacomo Corda, Chiara De Micheli, L. Florio — 2014
• Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods.Лукашенко Марианна Анатольевна — 2009
• Computational methods for the description of pharmacologically relevant platinum complexes--molecular structure and bond dissociation.Malte Kokoschka, Jakub Galgonek, Jiřı́ Vondrášek — 2016
• Vibrational Signatures of Conformer-Specific Intramolecular Interactions in Protonated Tryptophan.Aleksandr Y. Pereverzev, Xiaolu Cheng, Natalia S. Nagornova — 2016
• Allosteric and Chelate Cooperativity in Divalent Crown Ether/Ammonium Complexes with Strong Binding Enhancement.Larissa K. S. von Krbek, Andreas J. Achazi, Marthe Solleder — 2016
• Synthesis, structural studies and biological activity of novel Cu(II) complexes with thiourea derivatives of 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.Kishor Uprety — 2017
• Heterobimetallic Complexes Featuring Fe(CO)5 as a Ligand on Gold.M. Carmen Sáez Lara — 2017
• More Stable Template Localization for an Incremental Focal-Point Approach-Implementation and Application to the Intramolecular Decomposition of Tris-perfluoro-tert-butoxyalane.Mathilde Divay — 2017

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