Ontology highlight
ABSTRACT:
SUBMITTER: Kromann JC
PROVIDER: S-EPMC4081274 | biostudies-literature | 2014
REPOSITORIES: biostudies-literature
Kromann Jimmy C JC Christensen Anders S AS Steinmann Casper C Korth Martin M Jensen Jan H JH
PeerJ 20140619
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 energy of PM6-D3H+ is very similar to PM6-DH2 and PM6-DH+, with RMSD and MAD values within 0.02 kcal/mol of one another. The main difference is that the geometry optimizations of 88 complexes result in 82, ...[more]