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Hybrid density functional calculations of nuclear magnetic shieldings using Slater‐type orbitals and the zeroth‐order regular approximation
Author(s) -
Krykunov Mykhaylo,
Ziegler Tom,
Lenthe Erik van
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21985
Subject(s) - atomic orbital , hybrid functional , density functional theory , slater type orbital , zeroth law of thermodynamics , order (exchange) , type (biology) , quantum mechanics , chemistry , electron , atomic physics , physics , computational chemistry , molecular orbital theory , finance , ecology , economics , biology
We report the implementation of an algorithm for the calculation of the exact Hartree–Fock exchange with Slater‐type orbitals (STOs). Similar to the article of Watson et al., J Chem Phys, 2003, 119, 6475, it is based on the fitting of each atomic orbital pair. However, our algorithm avoids the evaluation of three‐center two‐electron integrals and, as a result, makes it possible to carry out hybrid DFT calculations for larger size molecules and compounds with heavy elements. For the first time, the NMR chemical shifts of transition metal complexes have been calculated with STOs and hybrid density functionals. To take into account the relativistic effects, we have employed the zeroth‐order regular approximation. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009