Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters

[Image: see text] Semiempirical orthogonalization-corrected methods (OM1, OM2, and OM3) go beyond the standard MNDO model by explicitly including additional interactions into the Fock matrix in an approximate manner (Pauli repulsion, penetration effects, and core–valence interactions), which yields...

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Bibliografiske detaljer
Udgivet i:J Chem Theory Comput
Main Authors: Dral, Pavlo O., Wu, Xin, Spörkel, Lasse, Koslowski, Axel, Weber, Wolfgang, Steiger, Rainer, Scholten, Mirjam, Thiel, Walter
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2016
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4785507/
https://ncbi.nlm.nih.gov/pubmed/26771204
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b01046
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