The additivity of polarization function and electron correlation effects in ab initio molecular-orbital calculations

1982 ◽  
Vol 89 (6) ◽  
pp. 497-500 ◽  
Author(s):  
Ross H. Nobes ◽  
Willem J. Bouma ◽  
Leo Radom
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Electron Correlation ◽  
Molecular Orbital Calculations ◽  
Correlation Effects ◽  
Polarization Function ◽  
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)...

One-proton and multiproton hydrogen bonds between ammonium ions and hydrogen fluoride

1985 ◽  
Vol 63 (7) ◽  
pp. 1562-1567 ◽  
Author(s):  
Henryk T. Flakus ◽  
Russell J. Boyd
Keyword(s):  
Hydrogen Fluoride ◽  
Electron Correlation ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Correlation Effects ◽  
Ammonium Ions ◽  
Electron Correlation Effects ◽  
The One ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Extensive abinitio molecular orbital calculations are reported for the hydrogen bonded complexes of the formula [Formula: see text] and, [Formula: see text] where m = 0, 1, 2, and 3. The one-proton ("linear") hydrogen bonded complexes of the ammonium ions and hydrogen fluoride are predicted to be more stable by about 1 or 2 kcal/mol than the two- and three-proton ("bent") complexes. Several systematic trends and a number of differences between the neutral and protonated series of complexes are observed. The basis set dependence of the results, basis set superposition errors and electron correlation effects are discussed.

Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects

2012 ◽  
Vol 997 ◽  
pp. 7-13 ◽  
Author(s):  
Takatoshi Fujita ◽  
Shigenori Tanaka ◽  
Takayuki Fujiwara ◽  
Masa-Aki Kusa ◽  
Yuji Mochizuki ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Path Integral ◽  
Electron Correlation ◽  
Correlation Effects ◽  
Path Integral Monte Carlo ◽  
Water Trimer ◽  
Electron Correlation Effects
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