Approximately size extensive local Multireference Singles and Doubles Configuration Interaction

Physical Chemistry Chemical Physics : PCCP
David B Krisiloff, Emily A Carter

Abstract

Multi-reference Configuration Interaction (MRCI) is often used to predict the electronic structures and reaction energetics of small molecules with very high accuracy. Unfortunately, MRCI is inapplicable to large or even medium-sized molecules for two reasons: its computational cost scales poorly with molecule size and MRCI methods are not size extensive, leading to large energy errors. We have developed a new local (L) and approximately size extensive MRCI method that addresses both shortcomings. Truncating long-range electron correlation in a local orbital basis as well as efficient processing of two-electron integrals via Cholesky decomposition (CD) and integral screening reduce the computational cost to O(N(3)) with a small prefactor. A priori and a posteriori size extensivity corrections are both considered. The Multi-reference Averaged Coupled-Pair Functional (MRACPF) provides approximate size extensivity by modifying the energy functional. The very inexpensive Davidson-Silver and Pople a posteriori schemes also produce quite accurate corrections over a large range of molecular size. Employing CD-LMRACPF is slightly more expensive than using a Davidson-type correction, but the former gives superior results. Molecules with...Continue Reading

References

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Citations

Nov 29, 2013·Journal of the American Chemical Society·Stephen J KlippensteinDonald G Truhlar
Nov 20, 2015·Journal of Chemical Theory and Computation·Milica Andrejić, Ricardo A Mata
Jan 21, 2014·The Journal of Chemical Physics·David B KrisiloffEmily A Carter
Jun 8, 2013·The Journal of Chemical Physics·Kiran Bhaskaran-Nair, Karol Kowalski
Jan 14, 2016·Journal of Chemical Theory and Computation·Habiburrahman ZulfikriClaudia Filippi
Nov 18, 2015·Journal of Chemical Theory and Computation·David B KrisiloffEmily A Carter
Oct 6, 2015·The Journal of Physical Chemistry. a·Ting TanEmily A Carter
Sep 29, 2015·The Journal of Physical Chemistry. B·Ting TanEmily A Carter
Oct 27, 2016·The Journal of Chemical Physics·Filipe MenezesHans-Joachim Werner
Jan 23, 2016·Physical Chemistry Chemical Physics : PCCP·Ting TanEmily A Carter
Nov 5, 2015·Physical Chemistry Chemical Physics : PCCP·Ting TanEmily A Carter
Feb 1, 2014·Journal of Computational Chemistry·Tony Anacker, Joachim Friedrich
Jun 10, 2019·The Journal of Chemical Physics·Daniel Kats, Hans-Joachim Werner
Jan 8, 2013·Journal of Chemical Theory and Computation·Joachim Friedrich, Katarzyna Walczak
Mar 17, 2015·The Journal of Physical Chemistry. a·Victor B OyeyemiEmily A Carter
Dec 10, 2013·Journal of Chemical Theory and Computation·Joachim Friedrich, Julia Hänchen
Jul 25, 2018·Chemical Reviews·Hans LischkaMario Barbatti
Mar 14, 2014·The Journal of Physical Chemistry. a·Victor B OyeyemiEmily A Carter
Jan 12, 2022·The Journal of Physical Chemistry Letters·Ke WangHaibo Ma

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