Number of the records: 1
Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
- 1.0342587 - ÚOCHB 2011 RIV US eng J - Journal Article
Pitoňák, Michal - Hesselmann, A.
Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory.
Journal of Chemical Theory and Computation. Roč. 6, č. 1 (2010), s. 168-178. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT LC512
Grant - others:VEGA(SK) 1/0428/09
Institutional research plan: CEZ:AV0Z40550506
Keywords : dispersion energy * TDDFT * noncovalent interactions
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010
A new method is presented that improves the supermolecular second-order Møller-Plesset (MP2) method for dimer systems with strong dispersion interactions while preserving the generally good performance of MP2 for other types of intermolecular interactions, e.g., hydrogen-bonded systems. This is achieved by adding a correction term to the supermolecular MP2 energy that is determined using time-dependent density functional (TDDFT) response theory and that accounts for the error of the dispersion energy contained in the supermolecular MP2 method.
Permanent Link: http://hdl.handle.net/11104/0185285
Number of the records: 1