On the basis set superposition error in potential surface investigations. I. Hydrogen‐bonded complexes with standard basis set functions

1983 ◽  
Vol 78 (7) ◽  
pp. 4606-4611 ◽  
Author(s):  
J. M. Leclercq ◽  
M. Allavena ◽  
Y. Bouteiller
Keyword(s):  
Potential Surface ◽  
Standard Basis ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Set Functions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

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.

scholarly journals Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: Application to methanol

2012 ◽  
Vol 137 (10) ◽  
pp. 104506 ◽  
Author(s):  
Marc Van Houteghem ◽  
Toon Verstraelen ◽  
An Ghysels ◽  
Louis Vanduyfhuys ◽  
Michel Waroquier ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Hydrogen Bonded
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