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Coupled‐cluster frozen‐density embedding using resolution of the identity methods
Author(s) -
Höfener Sebastian
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23679
Subject(s) - cluster (spacecraft) , identity (music) , resolution (logic) , embedding , coupled cluster , computer science , statistical physics , mathematics , artificial intelligence , physics , quantum mechanics , molecule , acoustics , programming language
Frozen‐density embedding (FDE) is combined with resolution of the identity (RI) Hartree–Fock and a RI‐variant of a second‐order approximate coupled‐cluster singles and doubles (RI‐CC2) to determine solvatochromic shifts for the lowest excitation energy of acetone and pyridazine, respectively, each solvated in different environments with total system sizes of about 2.5 nm diameter. The combination of FDE and RI‐CC2 increases efficiency and enables the calculation of numerous snapshots with 100 to 300 molecules, also allowing for larger basis sets as well as diffuse functions needed for an accurate treatment of properties. The maximum errors in the solvatochromic shifts amount up to 0.2 eV, which are similar to other approximated studies in the literature. © 2014 Wiley Periodicals, Inc.