Shielding polarizabilities calculated at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations. (Articolo in rivista)

Type

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

Label

• Shielding polarizabilities calculated at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations. (Articolo in rivista) (literal)

Anno

• 2002-01-01T00:00:00+01:00 (literal)

Alternative label

• Rizzo A., Gauss G. (2002)
  Shielding polarizabilities calculated at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations.
  
  (literal)

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

• Rizzo A., Gauss G. (literal)

Pagina inizio

• 869 (literal)

Pagina fine

• 877 (literal)

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

• 116 (literal)

Note

• ISI Web of Science (WOS) (literal)

Titolo

• Shielding polarizabilities calculated at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations. (literal)

Abstract

• The nuclear magnetic shielding polarizabilities of N$_2$, F$_2$, CO, HF, HCl, HCN, HNC and C$_2$H$_2$ have been computed at the coupled-cluster singles and doubles (CCSD) level augmented by a perturbative treatment of triple excitations [CCSD(T)] using gauge-including atomic orbitals (GIAOs) and a mixed analytical-numerical approach based on the numerical differentiation of analytically evaluated shieldings. Extended basis sets have been employed to ensure results close to the basis set limit, and convergence of the electron-correlation treatment is investigated. (literal)

Prodotto di

• Institute for chemical and physical processes (IPCF) (Istituto)

Autore CNR

• ANTONIO RIZZO (Unità di personale interno)

Incoming links:

Prodotto

• Institute for chemical and physical processes (IPCF) (Istituto)

Autore CNR di

• ANTONIO RIZZO (Unità di personale interno)