Feature request: AM1-D, PM1-D

ultrarad2010 ultrar... at aim.com
Mon Oct 4 09:37:42 CEST 2010



Some interesting results are presented in

Semi-empirical molecular orbital methods including dispersion
corrections for the accurate prediction of the full range of
intermolecular interactions in biomolecules
Journal Article
Jonathan P. McNamara and Ian H. Hillier
Phys. Chem. Chem. Phys., 2007, 9, 2362-2370

DOI: 10.1039/B701890H , Paper

http://pubs.rsc.org/en/Content/ArticleLanding/2007/CP/B701890H

empirical dispersive correction are used to calculate intermolecular
interaction energies and structures for a large database containing
156 biologically relevant molecules [...] for which MP2 and CCSD(T)
complete basis set (CBS) limit estimates [...] are available. [...]
parameterised against a small training set of 22 complexes having a
range of biologically important non-covalent interactions. For the
full molecule set (156 complexes), compared to the high-level ab
initio database, the mean unsigned errors of the interaction energies
at the corrected semi-empirical level are 1.1 (AM1-D) and 1.2 (PM3-D)
kcal mol-1,


the additional dispersion term and damping funtion over AM1 and PM3
are given in the paper.


If these are anywhere close to that level of accuracy (or even half)
this would be a really useful addition to cp2k.




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