On the use of the Boys–Bernardi function counterpoise procedure to correct barrier heights for basis set superposition error

2001 ◽  
Vol 537 (1-3) ◽  
pp. 245-251 ◽  
Author(s):  
J.A. Sordo
Keyword(s):  
Basis Set ◽  
Basis Set Superposition Error ◽  
Barrier Heights

Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

2019 ◽  
Author(s):  
Mark Iron ◽  
Trevor Janes
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Computational Cost ◽  
Basis Set ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Barrier Heights ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Hybrid Functionals

A new database of transition metal reaction barrier heights – MOBH35 – is presented. Benchmark energies (forward and reverse barriers and reaction energy) are calculated using DLPNO-CCSD(T) extrapolated to the complete basis set limit using a Weizmann1-like scheme. Using these benchmark energies, the performance of a wide selection of density functional theory (DFT) exchange–correlation functionals, including the latest from the Truhlar and Head-Gordon groups, is evaluated. It was found, using the def2-TZVPP basis set, that the ωB97M-V (MAD 1.8 kcal/mol), ωB97X-V (MAD 2.1 kcal/mol) and SCAN0 (MAD 2.1 kcal/mol) hybrid functionals are recommended. The double-hybrid functionals PWPB95 (MAD 1.6 kcal/mol) and B2K-PLYP (MAD 1.8 kcal/mol) did perform slightly better but this has to be balanced by their increased computational cost.

On basis set superposition error corrected stabilization energies for large n-body clusters

2011 ◽  
Vol 135 (13) ◽  
pp. 134118 ◽  
Author(s):  
Katarzyna Walczak ◽  
Joachim Friedrich ◽  
Michael Dolg
Keyword(s):  
Basis Set ◽  
Basis Set Superposition Error ◽  
Large N ◽  
Stabilization Energies

Proper correction for the basis set superposition error in SCF calculations of intermolecular interactions

1987 ◽  
Vol 61 (1) ◽  
pp. 233-247 ◽  
Author(s):  
Maciej Gutowski ◽  
Frans B. Van Duijneveldt ◽  
Grzegorz Chałasiński ◽  
Lucjan Piela
Keyword(s):  
Intermolecular Interactions ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Scf Calculations
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