Towards fast computations of correlated vibrational wave functions: vibrational coupled cluster response excitation energies at the two-mode coupling level

The Journal of Chemical Physics
Peter SeidlerOve Christiansen

Abstract

An efficient implementation of vibrational coupled cluster theory with two-mode excitations and a two-mode Hamiltonian is described. The algorithm is shown to scale cubically with respect to the number of modes which is identical to the scaling of the corresponding vibrational configuration interaction algorithm. This is achieved through the use of special intermediates. The same algorithm can also be used in vibrational Møller-Plesset calculations. To improve performance, screening techniques have been implemented as well. Test calculations on polyaromatic hydrocarbons with up to 264 coupled modes and model systems with up to 1140 modes are used to illustrate the various features of the algorithm.

References

Jul 23, 2004·The Journal of Chemical Physics·Ove Christiansen
Jul 23, 2004·The Journal of Chemical Physics·Ove Christiansen
Jan 11, 2005·The Journal of Chemical Physics·Vincenzo Barone
Mar 24, 2005·Journal of Computational Chemistry·Neil GohaudClaude Pouchan
Sep 16, 2005·The Journal of Chemical Physics·Ove Christiansen
Dec 15, 2006·The Journal of Chemical Physics·Ove ChristiansenJosep M Luis
Jun 8, 2007·The Journal of Chemical Physics·Peter Seidler, Ove Christiansen
Jul 28, 2007·The Journal of Chemical Physics·Kiyoshi YagiKimihiko Hirao

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Citations

Nov 13, 2012·The Journal of Physical Chemistry. a·Michael EpshteinIlana Bar
May 17, 2013·Physical Chemistry Chemical Physics : PCCP·Tapta Kanchan Roy, R Benny Gerber
Jul 24, 2010·The Journal of Chemical Physics·So HirataKiyoshi Yagi
Jul 25, 2009·The Journal of Chemical Physics·Peter SeidlerOve Christiansen
Apr 26, 2011·The Journal of Chemical Physics·Alberto ZoccanteOve Christiansen
Dec 23, 2009·The Journal of Chemical Physics·Peter Seidler, Ove Christiansen
Sep 14, 2010·The Journal of Chemical Physics·Yohann ScribanoDavid M Benoit
Oct 2, 2009·The Journal of Chemical Physics·Michael Neff, Guntram Rauhut
Feb 10, 2011·The Journal of Chemical Physics·Peter SeidlerOve Christiansen
Oct 10, 2015·The Journal of Chemical Physics·Jacob A Faucheaux, So Hirata
Apr 17, 2015·The Journal of Chemical Physics·Carolin König, Ove Christiansen
Jan 17, 2015·The Journal of Chemical Physics·Ian H GodtliebsenOve Christiansen
Jan 15, 2018·The Journal of Chemical Physics·Niels Kristian MadsenOve Christiansen
Apr 8, 2017·The Journal of Chemical Physics·Tucker Carrington
Oct 24, 2019·The Journal of Chemical Physics·Mads Bøttger HansenOve Christiansen
Nov 11, 2020·The Journal of Chemical Physics·Niels Kristian MadsenAlberto Zoccante
Mar 10, 2021·The Journal of Chemical Physics·Denis G ArtiukhinOve Christiansen
Aug 19, 2008·The Journal of Physical Chemistry. a·Mikkel B HansenOve Christiansen
Jan 12, 2010·Journal of Chemical Theory and Computation·Mikkel B HansenOve Christiansen
May 19, 2020·Journal of Chemical Theory and Computation·Emil Lund KlintingOve Christiansen

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Software Mentioned

VMP2
MIDASCPP
VCI
GAMESS

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