Journal
CHEMICAL PHYSICS LETTERS
Volume 568, Issue -, Pages 161-166Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2013.02.069
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Funding
- Czech Science Foundation [P208/12/G016]
- operational program Research and Development for Innovations of the European Social Fund [CZ1.05/2.1.00/03/0058]
- Praemium Academiae, Academy of Sciences of the Czech Republic
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In this Letter, we compare the recently released semiempirical method PM7 with its predecessor, PM6 with post-SCF corrections. These corrections were introduced in order to improve the description of noncovalent interactions (dispersion, hydrogen bonds and halogen bonds) and have become an integral part of PM7. A large collection of data on noncovalent interactions, covering not only interaction energies but also conformational changes and geometries, is used as a benchmark. Among the methods tested, PM6 with the latest corrections (PM6-D3H4X) yields the best results. PM7 yields only slightly worse results but brings additional improvements in the description of other molecular properties. (C) 2013 Elsevier B.V. All rights reserved.
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