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Calibration of new model core potentials for main group elements
Author(s) -
Zeng Tao,
Mori Hirotoshi,
Miyoshi Eisaku,
Klobukowski Mariusz
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.22120
Subject(s) - calibration , core (optical fiber) , group (periodic table) , molecule , chemistry , shell model , computational chemistry , physics , statistical physics , atomic physics , quantum mechanics , optics
Three newly developed families of model core potentials (MCPs) for the main group elements were calibrated in extensive calculations. In the calibration, 90 closed‐shell molecules of the main group elements from Li to Rn, with noble gases being excluded, were optimized using the MCPs at different levels of correlation. The optimized structural parameters were compared with the experimental values and the errors were evaluated. The distributions of the errors were studied, and diagnostic conclusions on the efficacies of the MCPs were obtained. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009