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Computational convergence of electronic structure calculations of transition metal ligand complexes
Author(s) -
Magnusson Eric,
Moriarty Nigel W.
Publication year - 1993
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.540140811
Subject(s) - basis set , chemistry , basis (linear algebra) , series (stratigraphy) , bond length , convergence (economics) , computational chemistry , electronic correlation , contraction (grammar) , thermodynamics , atomic physics , molecule , physics , mathematics , density functional theory , geometry , paleontology , organic chemistry , biology , economic growth , medicine , economics
Calculations of binding energies and optimum geometries of compounds of the series M (H 2 O) + with M = Sc to Zn have been carried out and compared with gas‐phase experimental data and with the Rosi and Bauschlicher MCPF calculations. Hartree–Fock calculations and correlated calculations at MP2, MP4, and QCISD(T) levels were used to test the dependence of the results upon the level of correlation. A test of basis set dependence was also carried out, using parallel calculations on four basis sets ranging in size from a small DZ set to a TZ contraction. Correlation levels above MP2 and elaboration of the metal d ‐function basis set to (4 d /3 d ) size or greater were both necessary for convergence with the most uniformly reliable results obtained from QCISD(T) calculations on a basis set with a (6 d /4 d ) contraction for the d ‐function space. However, MP2 or higher‐level calculations with a contracted four or five d function set [(5 d /3 d ) or (4 d /3 d )] are capable of yielding results on binding energies and geometries close to the current gas‐phase experimental uncertainty on electrostatically bound transition metal complexes. © 1993 John Wiley & Sons, Inc.

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