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Coupled‐Cluster Interaction Energies for 200‐Atom Host–Guest Systems
Author(s) -
Andrejić Milica,
Ryde Ulf,
Mata Ricardo A.,
Söderhjelm Pär
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402379
Subject(s) - multipole expansion , coupled cluster , polarizability , extrapolation , chemistry , cluster (spacecraft) , atom (system on chip) , density functional theory , computational chemistry , dispersion (optics) , molecule , molecular physics , chemical physics , physics , quantum mechanics , mathematics , computer science , mathematical analysis , organic chemistry , embedded system , programming language
We have developed a method to calculate interaction energies of large systems (such as host–guest or even protein–ligand systems) at the local coupled‐cluster with singles, doubles, and perturbative triples level, and with extrapolation to the limit of a complete basis set. The method is based on the polarizable multipole interactions with supermolecular pairs molecular fractionation approach, which combines a pairwise quantum‐mechanical evaluation of the short‐range interactions with a polarizable multipole treatment of many‐body effects. The method is tested for nine guest molecules binding to an octa‐acid host (in total 198–207 atoms), as part of the SAMPL4 blind challenge. From the test calculations, the accuracy of the approach is found to be 10 kJ mol −1 or better. Comparison with dispersion‐corrected density functional theory reveals that the latter underestimates the dispersion contribution for this type of system, which leads to a difference in the ranking of the ligands.