Large scale CI calculations of frequency-dependent dipole polarizabilities (FDPs) of ground state BH at the experimental distance of R = 2.329a0 have been performed using two sets of contracted GTO functions involving up to 316 × 106 symmetry-adapted Slater determinants, comparing recently developed interpolation and variational techniques. Final calculation of BH–BH dispersion coefficients was done using the larger basis set of 268 AOs in the frozen-core FCI approximation and the lower bounds resulting from the variational approach

G.L. Bendazzoli, A. Monari, G. Figari, M. Rui, C. Costa, V. Magnasco (2008). CI calculations of long-range C6 dispersion coefficients for BH-BH. CHEMICAL PHYSICS LETTERS, 450, 396-399 [10.1016/j.cplett.2007.11.015].

CI calculations of long-range C6 dispersion coefficients for BH-BH

BENDAZZOLI, GIAN LUIGI;MONARI, ANTONIO;
2008

Abstract

Large scale CI calculations of frequency-dependent dipole polarizabilities (FDPs) of ground state BH at the experimental distance of R = 2.329a0 have been performed using two sets of contracted GTO functions involving up to 316 × 106 symmetry-adapted Slater determinants, comparing recently developed interpolation and variational techniques. Final calculation of BH–BH dispersion coefficients was done using the larger basis set of 268 AOs in the frozen-core FCI approximation and the lower bounds resulting from the variational approach
2008
G.L. Bendazzoli, A. Monari, G. Figari, M. Rui, C. Costa, V. Magnasco (2008). CI calculations of long-range C6 dispersion coefficients for BH-BH. CHEMICAL PHYSICS LETTERS, 450, 396-399 [10.1016/j.cplett.2007.11.015].
G.L. Bendazzoli; A. Monari; G. Figari; M. Rui; C. Costa; V. Magnasco
File in questo prodotto:
Eventuali allegati, non sono esposti

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/54904
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 5
  • ???jsp.display-item.citation.isi??? 4
social impact