A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+

A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+

We present new dispersion and hydrogen bond corrections to the PM6 method, PM6-D3H+, and its implementation in the GAMESS program. The method combines the DFT-D3 dispersion correction by Grimme et al. with a modified version of the H+ hydrogen bond correction by Korth. Overall, the interaction energ...

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Bibliographic Details
Main Authors: Jimmy C. Kromann, Anders S. Christensen, Casper Steinmann, Martin Korth, Jan H. Jensen
Format: Article
Language:English
Published: PeerJ Inc. 2014-06-01
Series:PeerJ
Subjects:
Computational chemistry
Proteins
Biochemistry
Computational biochemistry
Molecular modeling
Online Access:https://peerj.com/articles/449.pdf

Internet

https://peerj.com/articles/449.pdf

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