Applicability of medium-size basis sets in calculation of electric dipole dynamic polarisabilities and first hyperpolarisabilities of non-interacting molecules (Articolo in rivista)

Type

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

Label

• Applicability of medium-size basis sets in calculation of electric dipole dynamic polarisabilities and first hyperpolarisabilities of non-interacting molecules (Articolo in rivista) (literal)

Anno

• 2013-01-01T00:00:00+01:00 (literal)

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

• 10.1080/00268976.2013.788747 (literal)

Alternative label

• Baranowska-Laczkowska, Angelika; Chmielewska, Joanna; Pawlowski, Filip; Rizzo, Antonio (2013)
  Applicability of medium-size basis sets in calculation of electric dipole dynamic polarisabilities and first hyperpolarisabilities of non-interacting molecules
  in Molecular physics (Print)
  (literal)

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

• Baranowska-Laczkowska, Angelika; Chmielewska, Joanna; Pawlowski, Filip; Rizzo, Antonio (literal)

Pagina inizio

• 1462 (literal)

Pagina fine

• 1469 (literal)

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

• http://dx.doi.org/10.1080/00268976.2013.788747 (literal)

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

• 111 (literal)

Rivista

• Molecular physics (Rivista)

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

• 8 (literal)

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

• 9-11 (literal)

Note

• ISI Web of Science (WOS) (literal)
• Scopu (literal)

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

• Kazimierz Wielki University; Kazimierz Wielki University; Consiglio Nazionale delle Ricerche (CNR) (literal)

Titolo

• Applicability of medium-size basis sets in calculation of electric dipole dynamic polarisabilities and first hyperpolarisabilities of non-interacting molecules (literal)

Abstract

• Static and dynamic electric dipole polarisabilities and first hyperpolarisabilities of test molecules are evaluated within the CCSD response approach using medium-size basis sets: the large polarised LPol-n (n = ds, dl, fs, fl) sets, the aug-pc-n (n = 1, 2) basis sets of Jensen, and the SVPD and TZVPD basis sets of Rappoport and Furche. Results are compared to reference values obtained using the x-aug-cc-pVXZ (x= -, d, t; X = D, T, Q, 5) basis sets of Dunning. The aug-pc-2 basis set of Jensen proves to be an attractive choice in the case of polarisability calculations, and among the smaller sets, the LPol-ds and the TZVPD basis sets can be recommended. For the first hyperpolarisability calculations, we recommend in particular the use of the LPol-ds basis set. Other attractive choices here are the LPol-dl, the LPol-fs and the aug-pc-2 sets. (literal)

Prodotto di

• Istituto per i processi chimico-fisici (IPCF) (Istituto)
• Approccio teorico-computazionale per lo studio delle proprietà spettroscopiche di molecole, aggregati e materiali. (MD.P01.026.007) (Modulo)

Autore CNR

• ANTONIO RIZZO (Persona)

Insieme di parole chiave

• Parole chiave di "Applicability of medium-size basis sets in calculation of electric dipole dynamic polarisabilities and first hyperpolarisabilities of non-interacting molecules" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto per i processi chimico-fisici (IPCF) (Istituto)
• Approccio teorico-computazionale per lo studio delle proprietà spettroscopiche di molecole, aggregati e materiali. (MD.P01.026.007) (Modulo)

Autore CNR di

• ANTONIO RIZZO (Persona)

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

• Molecular physics (Rivista)

Insieme di parole chiave di

• Parole chiave di "Applicability of medium-size basis sets in calculation of electric dipole dynamic polarisabilities and first hyperpolarisabilities of non-interacting molecules" (Insieme di parole chiave)