scholarly journals Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

2004 ◽  
Vol 120 (14) ◽  
pp. 6346-6355 ◽  
Author(s):  
Miquel Torrent-Sucarrat ◽  
Miquel Solà ◽  
Miquel Duran ◽  
Josep M. Luis ◽  
Bernard Kirtman
Keyword(s):  
Optical Properties ◽  
Electron Correlation ◽  
Nonlinear Optical ◽  
Organic Molecules ◽  
Nonlinear Optical Properties ◽  
Basis Set ◽  
Correlation Effects ◽  
Conjugated Organic Molecules ◽  
Electron Correlation Effects

Nonnuclear Maxima in the Charge Density

1993 ◽  
Vol 48 (1-2) ◽  
pp. 127-133 ◽  
Author(s):  
Kenneth E. Edgecombe ◽  
Vedene H. Smith, Jr. ◽  
Florian Müller-Plathe
Keyword(s):  
Charge Density ◽  
Electron Density ◽  
Electron Correlation ◽  
Basis Set ◽  
Valence Shell ◽  
Correlation Effects ◽  
Electron Correlation Effects

Abstract Basis-set and electron-correlation effects on the appearance and disappearance of nonnuclear maxima in the electron density are examined in Li2 , Na2 , Na4 and Na5 . It is shown that nonnuclear attractors can be removed in all cases except Li2 . The appearance of a pseudoatom in a lithium molecule correlates remarkably well with the size of the region, in an atomic calculation, of V2r(r) for the valence shell of the atom. This and the fact that the pseudoatom is also present in the promolecule indicate that the pseudoatoms are remnants of, or in fact are portions of, atoms that are not perturbed enough in the molecule to remove an essentially atomic characteristic.

Sign in / Sign up

Export Citation Format

Share Document