Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor

The Journal of Chemical Physics
Frederick R ManbyAndrew J May

Abstract

The recently introduced MP2-R122*A(loc) and LMP2-R122*A(loc) methods are modified to use a short-range correlation factor expanded as a fixed linear combination of Gaussian geminals. Density fitting is used to reduce the effort for integral evaluation, and local approximations are introduced to improve the scaling of the computational resources with molecular size. The MP2-F122*A(loc) correlation energies converge very rapidly with respect to the atomic orbital basis set size. Already with the aug-cc-pVTZ basis the correlation energies computed for a set of 21 small molecules are found to be within 0.5% of the MP2 basis set limit. Furthermore the short-range correlation factor leads to an improved convergence of the resolution of the identity, and eliminates problems with long-range errors in density fitting caused by the linear r12 factor. The DF-LMP2-F122*A(loc) method is applied to compute second-order correlation energies for molecules with up to 49 atoms and more than 1600 basis functions.

References

Aug 31, 2004·The Journal of Chemical Physics·Andrew J May, Frederick R Manby
Sep 29, 2005·Physical Chemistry Chemical Physics : PCCP·Andrew J MayFrederick R Manby
Oct 19, 2005·The Journal of Chemical Physics·David P Tew, Wim Klopper
Feb 14, 2006·The Journal of Chemical Physics·Hans-Joachim Werner, Frederick R Manby

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Citations

Sep 21, 2007·Chemistry Central Journal·Adrian J Mulholland
Jul 2, 2009·The Journal of Chemical Physics·Thomas B Adler, Hans-Joachim Werner
Nov 13, 2007·The Journal of Chemical Physics·David P TewFrederick R Manby
Feb 12, 2009·The Journal of Chemical Physics·Toru ShiozakiEdward F Valeev
Feb 12, 2009·The Journal of Chemical Physics·Gerald KniziaHans-Joachim Werner
Feb 12, 2009·The Journal of Chemical Physics·Guntram RauhutHans-Joachim Werner
Feb 12, 2009·The Journal of Chemical Physics·Thomas B AdlerFrederick R Manby
Dec 11, 2013·The Journal of Chemical Physics·Denis Usvyat
Jul 11, 2006·The Journal of Chemical Physics·Robert PollyPeter R Taylor
Dec 3, 2008·The Journal of Chemical Physics·Arindam Chakraborty, Sharon Hammes-Schiffer
Apr 25, 2008·The Journal of Chemical Physics·Gerald Knizia, Hans-Joachim Werner
Jan 4, 2007·The Journal of Chemical Physics·Edward F Valeev
Mar 22, 2013·The Journal of Chemical Physics·Werner GyőrffyHans-Joachim Werner
Oct 21, 2011·The Journal of Chemical Physics·Hans-Joachim Werner, Martin Schütz
Oct 21, 2011·The Journal of Chemical Physics·Thomas B Adler, Hans-Joachim Werner
Dec 18, 2007·The Journal of Chemical Physics·Thomas B AdlerHans-Joachim Werner
Jun 7, 2012·The Journal of Chemical Physics·Christof HättigBenjamin Helmich
Jun 7, 2012·The Journal of Chemical Physics·Denis Bokhan, Dmitrii N Trubnikov
Jul 16, 2008·The Journal of Chemical Physics·Arindam ChakrabortySharon Hammes-Schiffer
Jan 22, 2008·The Journal of Chemical Physics·Ricardo A MataWalter Thiel
Feb 12, 2015·The Journal of Chemical Physics·James C Womack, Frederick R Manby
Dec 3, 2008·The Journal of Chemical Physics·Kazim E Yousaf, Kirk A Peterson
Mar 5, 2008·The Journal of Chemical Physics·Kirk A PetersonHans-Joachim Werner
May 5, 2007·The Journal of Chemical Physics·Hans-Joachim WernerFrederick R Manby
Feb 22, 2013·The Journal of Chemical Physics·David S HollmanHenry F Schaefer
Jul 26, 2013·The Journal of Chemical Physics·Andrew SirjoosinghSharon Hammes-Schiffer
Nov 18, 2015·Journal of Chemical Theory and Computation·Qianli Ma, Hans-Joachim Werner
Jul 7, 2015·Rapid Communications in Mass Spectrometry : RCM·Sergey M ShugurovKsenia A Emelyanova
Nov 18, 2015·Journal of Chemical Theory and Computation·Javier Segarra-MartíFrancesco Aquilante
Jun 8, 2015·The Journal of Chemical Physics·Andrew SirjoosinghSharon Hammes-Schiffer
Oct 27, 2016·The Journal of Chemical Physics·Cole M JohnsonSo Hirata

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