Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?

2013 ◽  
Vol 10 (1) ◽  
pp. 252-267 ◽  
Author(s):  
Ł. M. Mentel ◽  
E. J. Baerends
Keyword(s):  
Basis Set ◽  
Counterpoise Correction ◽  
Superposition Effect

Basis set superposition effect on difference electrostatic molecular potential contour maps

1980 ◽  
Vol 18 (1) ◽  
pp. 165-171 ◽  
Author(s):  
W. A. Sokalski ◽  
P. C. Hariharan ◽  
Joyce J. Kaufman ◽  
Carlo Petrongolo
Keyword(s):  
Basis Set ◽  
Contour Maps ◽  
Molecular Potential ◽  
Electrostatic Molecular Potential ◽  
Superposition Effect

Basis set convergence of binding energy with and without CP-correction utilizing PBE0 method: A benchmark study of X2 (X=Ge, As, Se, Sc, Ti, V, Cr, Mn, Co, Cu, Zn)

2019 ◽  
Vol 18 (08) ◽  
pp. 1950034
Author(s):  
S. Akbudak ◽  
G. Uğur ◽  
Ş. Uğur ◽  
H. Y. Ocak
Keyword(s):  
Binding Energy ◽  
Binding Energies ◽  
Basis Set ◽  
Basis Sets ◽  
Set Convergence ◽  
Hartree Fock ◽  
Counterpoise Correction ◽  
Benchmark Study ◽  
Complete Basis Set ◽  
Speed Up

A DFT study of homonuclear X2 ([Formula: see text], As, Se, Sc, Ti, V, Cr, Mn, Fe, Co, Cu, Zn) is presented using PBEO exchange (xc) functional which is a mixing of Perdew–Burke–Ernzerhof (PBE) and Hartree Fock (HF) exchange energy. However, we used cc-pVXZ and aug-cc-pVXZ basis sets where X is maximum angular momentum number in basis set. Convergence pattern of binding energy with respect to basis set was observed. Two-point extrapolations to complete basis set (CBS) limit were applied to speed up convergence and decrease the basis set incompleteness error (BSIE). Counterpoise correction (CP) method was utilized to alleviate basis set superposition errors (BSSE). Both CP-corrected and uncorrected binding energies were obtained and compared with the experimental and theoretical binding energy values in literature.

Many-Body Basis Set Superposition Effect

2015 ◽  
Vol 11 (11) ◽  
pp. 5132-5143 ◽  
Author(s):  
John F. Ouyang ◽  
Ryan P. A. Bettens
Keyword(s):  
Basis Set ◽  
Many Body ◽  
Superposition Effect
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