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: Kromann, Jimmy C., Christensen, Anders S., Steinmann, Casper, Korth, Martin, Jensen, Jan H.
Format: Online
Language:English
Published: PeerJ Inc. 2014
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4081274/

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4081274/

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