Basis set superposition error in atomic cluster calculations

1999 ◽  
Vol 314 (1-2) ◽  
pp. 108-113 ◽  
Author(s):  
P. Fuentealba ◽  
Y. Simón-Manso
Keyword(s):  
Basis Set ◽  
Atomic Cluster ◽  
Basis Set Superposition Error ◽  
Cluster Calculations

scholarly journals Polymorphs of Tolfenamic Acids: Stability Analysis Using Cluster Method

2016 ◽  
Vol 2016 ◽  
pp. 1-5
Author(s):  
Lee Sin Ang ◽  
Mohamed Ismail Mohamed-Ibrahim ◽  
Shukri Sulaiman
Keyword(s):  
Stability Analysis ◽  
Relative Stability ◽  
Tolfenamic Acid ◽  
Basis Set ◽  
Cluster Method ◽  
Basis Set Superposition Error ◽  
Cluster Calculations ◽  
Stabilizing Effect ◽  
Systematic Cluster

We report results of the relative stability between form I and form II of tolfenamic acid. By performing systematic cluster calculations at the B3LYP/6-31G⁎ level of theory and including the corrections to the dispersion and basis set superposition error, we found that form II is energetically more stable than form I. Furthermore, we found that the formation of dimers has a stabilizing effect compared to individual monomers in the clusters that we have considered.

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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