Electron correlation effects on the calculated dipole moments of fulvene and cyclopentadiene

1991 ◽  
Vol 95 (18) ◽  
pp. 6908-6912 ◽  
Author(s):  
Eric S. Replogle ◽  
Gary W. Trucks ◽  
Stuart W. Staley
Keyword(s):  
Electron Correlation ◽  
Dipole Moments ◽  
Correlation Effects ◽  
Electron Correlation Effects

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

BS DFT and BS HDFT studies of CrCr sextuple bond from the viewpoint of electron correlation effects

2009 ◽  
Vol 109 (14) ◽  
pp. 3315-3324 ◽  
Author(s):  
Yasutaka Kitagawa ◽  
Yasuyuki Nakanishi ◽  
Toru Saito ◽  
Takashi Kawakami ◽  
Mitsutaka Okumura ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Correlation Effects ◽  
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.

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