Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

Keywords

Basis (linear algebra), Basis set, Physics, Moment (physics), Dipole

References

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• Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response propertiesDavid E. Woon, Thom H. Dunning — 1994
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• Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through kryptonAngela K. Wilson, David E. Woon, Kirk A. Peterson — 1993
• Basis-set convergence of correlated calculations on waterTrygve Helgaker, Wim Klopper, Henrik Koch — 1997
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• Integral approximations for LCAO-SCF calculationsOlav Vahtras, Jan Almløf, Martin W. Feyereisen — 1993
• Basis-set convergence of the molecular electric dipole momentAsger Halkier, Wim Klopper, Trygve Helgaker — 1999
• 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: optimized auxiliary basis sets and demonstration of efficiencyFlorian Weigend, Marco Häser, Holger Patzelt — 1998
• RI-MP2: first derivatives and global consistencyFlorian Weigend, Marco Häser — 1997
• Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisitedThom H. Dunning, Kirk A. Peterson, Angela K. Wilson — 2001
• Basis-set convergence in correlated calculations on Ne, N2, and H2OAsger Halkier, Trygve Helgaker, Poul Jørgensen — 1998

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
• Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions.Oliver Marchetti, Hans‐Joachim Werner — 2008
• 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
• Second-order electron-correlation and self-consistent spin-orbit treatment of heavy molecules at the basis-set limit.Luiz Mariano Figueira da Silva — 2010
• Vibronic coupling in indole: I. Theoretical description of the 1La-1Lb interaction and the electronic spectrum.Christian Brand, Jochen Küpper, David W. Pratt — 2010
• Spectroscopic implications of the electron donor-acceptor effect in the photoactive yellow protein chromophore.Rafael Zurita Cuenca — 2010
• The orbital-specific virtual local triples correction: OSV-L(T).Christopher Brooks — 2013
• Accurate adsorption energies of small molecules on oxide surfaces: CO-MgO(001).Stefan Lorenz — 2013
• Rate coefficients of the Cl + CH3C(O)OCH3 → HCl + CH3C(O)OCH2 reaction at different temperatures calculated by transition-state theory with ab initio and density functional theory reaction paths.Beverly Deickler — 2014
• Geometries and Vertical Excitation Energies in Retinal Analogues Resolved at the CASPT2 Level of Theory: Critical Assessment of the Performance of CASSCF, CC2, and DFT Methods.Bruce E. Konkle — 2013
• 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
• Soft hydrogen bonds to alkenes: the methanol–ethene prototype under experimental and theoretical scrutinyEvelyne Laroche Abad — 2015
• Systematic High‐Accuracy Prediction of Electron Affinities for Biological QuinonesJaime Ramírez Mayans, Norberto Mata, Sandra Estefania Rivadeneira Rivas — 2018
• Investigation of chemical and adsorption properties of carbon nanotubes: Building a bridge for technological applications of carbon nanotubesDmitry Kazachkin — 2009
• Ab initio surface energetics: beyond chemical accuracySimon Binnie — 2011
• Atmospheric reactive trace gas observations in field and chamber studies using CF3O– chemical ionization mass spectrometryJ. Crounse — 2011
• Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell molecules.Rohini C. Lochan, Martin Head-Gordon — 2007
• Modeling Low-Barrier Hydrogen Bonds and Solution EffectsKelly Lynne Theel — 2013
• Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2).Martin Schütz — 2015
• High-pressure vapor–liquid equilibria of the second generation biofuel blends (2-methylfuran + iso-octane) and (2-methyltetrahydrofuran + di-n-butyl ether): Experiments and PCP-SAFT modelingBastian Liebergesell, Sebastian Kamiński, Christoph Pauls — 2015

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