Ontology highlight
ABSTRACT:
SUBMITTER: Dral PO
PROVIDER: S-EPMC4785507 | biostudies-literature | 2016 Mar
REPOSITORIES: biostudies-literature
Dral Pavlo O PO Wu Xin X Spörkel Lasse L Koslowski Axel A Weber Wolfgang W Steiger Rainer R Scholten Mirjam M Thiel Walter W
Journal of chemical theory and computation 20160129 3
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 systematic improvements both for ground-state and excited-state properties. In this Article, we describe the underlying theoretical formalism of the OMx methods and their implementation in full detail, and we report al ...[more]