A simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of the dissociation energy curve of noncovalently-interacting systems (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• A simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of the dissociation energy curve of noncovalently-interacting systems (Articolo in rivista) (literal)

Anno

• 2013-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1039/C3CP51431E (literal)

Alternative label

• I. Grabowski, E. Fabiano, F. Della Sala (2013)
  A simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of the dissociation energy curve of noncovalently-interacting systems
  in Physical chemistry chemical physics (Online)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• I. Grabowski, E. Fabiano, F. Della Sala (literal)

Pagina inizio

• 15485 (literal)

Pagina fine

• 15493 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp51431e (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 15 (literal)

Rivista

• Physical chemistry chemical physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Grudziadzka 5, 87-100 Torun, Poland National Nanotechnology Laboratory, Istituto Nanoscienze-CNR, Via per Arnesano, I-73100 Lecce, Italy Istituto Italiano di Tecnologia (IIT), Center for Biomolecular Nanotechnologies, Via Barsanti, I-73010 Arnesano, Italy (literal)

Titolo

• A simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of the dissociation energy curve of noncovalently-interacting systems (literal)

Abstract

• We present a simple and non-empirical method to determine optimal scaling coefficients, within the (spin-component)-scaled MP2 approach, for calculating intermolecular potential energies of noncovalently-interacting systems. The method is based on an observed proportionality between (spin-component) MP2 and CCSD(T) energies for a wide range of intermolecular distances and allows us to compute with high accuracy a large portion of the dissociation curve at the cost of a single CCSD(T) calculation. The accuracy of the present procedure is assessed for a series of noncovalently-interacting test systems: the obtained results reproduce CCSD(T) quality in all cases and definitely outperform conventional MP2, CCSD and SCS-MP2 results. The difficult case of the beryllium dimer is also considered. (literal)

Prodotto di

• Sviluppo di metodi della teoria del funzionale densità per lo studio di interfacce metallo-organiche (MD.P06.034.001) (Modulo)

Autore CNR

• FABIO DELLA SALA (Persona)
• EDUARDO FABIANO (Unità di personale interno)

Insieme di parole chiave

• Parole chiave di "A simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of the dissociation energy curve of noncovalently-interacting systems" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• FABIO DELLA SALA (Persona)
• EDUARDO FABIANO (Unità di personale interno)

Prodotto

• Sviluppo di metodi della teoria del funzionale densità per lo studio di interfacce metallo-organiche (MD.P06.034.001) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Physical chemistry chemical physics (Rivista)

Insieme di parole chiave di

• Parole chiave di "A simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of the dissociation energy curve of noncovalently-interacting systems" (Insieme di parole chiave)