Large scale polarizability calculations using the approximate coupled cluster model CC2 and MP2 combined with the resolution-of-the-identity approximation

The Journal of Chemical Physics
Daniel H FrieseChristof Hättig

Abstract

We present an implementation of static and frequency-dependent polarizabilities for the approximate coupled cluster singles and doubles model CC2 and static polarizabilities for second-order Mo̸ller-Plesset perturbation theory. Both are combined with the resolution-of-the-identity approximation for electron repulsion integrals to achieve unprecedented low operation counts, input-output, and disc space demands. To avoid the storage of double excitation amplitudes during the calculation of derivatives of density matrices, we employ in addition a numerical Laplace transformation for orbital energy denominators. It is shown that the error introduced by this approximation is negligible already with a small number of sampling points. Thereby an implementation of second-order one-particle properties is realized, which avoids completely the storage of quantities scaling with the fourth power of the system size. The implementation is tested on a set of organic molecules including large fused aromatic ring systems and the C(60) fullerene. It is demonstrated that exploiting symmetry and shared memory parallelization, second-order properties for such systems can be evaluated at the CC2 and MP2 level within a few hours of calculation time. ...Continue Reading

References

Jul 23, 2004·The Journal of Chemical Physics·Mihály Kállay, Jürgen Gauss
Aug 28, 2007·The Journal of Chemical Physics·Jürgen GaussMihály Kállay
Oct 24, 2007·The Journal of Physical Chemistry. a·Jeffrey P MerrickLeo Radom
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Oct 19, 2010·Physical Chemistry Chemical Physics : PCCP·Tatiana Korona
May 17, 2011·The Journal of Chemical Physics·Nina O C Winter, Christof Hättig

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Citations

Mar 29, 2013·The Journal of Chemical Physics·Joanna KauczorWissam A Saidi
Feb 2, 2016·The Journal of Chemical Physics·Katharina Krause, Wim Klopper
Jan 3, 2016·The Journal of Chemical Physics·Nora K GrafChristof Hättig
Feb 18, 2016·Journal of Chemical Theory and Computation·Benjamin Helmich-ParisChristoph van Wullen
Nov 18, 2015·Journal of Chemical Theory and Computation·Dalibor HršakChristof Hättig
May 10, 2016·Journal of Chemical Theory and Computation·Katharina KrauseWim Klopper
Nov 20, 2018·Physical Chemistry Chemical Physics : PCCP·Justyna KozłowskaWojciech Bartkowiak
Nov 17, 2016·The Journal of Chemical Physics·Reinhold F Fink
Apr 8, 2019·The Journal of Chemical Physics·Filip PawłowskiPoul Jørgensen
May 5, 2021·The Journal of Chemical Physics·Georgi L StoychevFrank Neese
Mar 12, 2013·Journal of Chemical Theory and Computation·Daniel H FrieseJörg Koβmann
Jan 14, 2020·Journal of Chemical Theory and Computation·Arno FörsterLucas Visscher

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Methods Mentioned

BETA
nuclear magnetic resonance

Software Mentioned

CFOUR
XCC2
TURBOMOLE
ricc2
vspace
nonumber
CC2
OpenMP
RI
MP2

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