scholarly journals An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17

2015 ◽  
Vol 142 (23) ◽  
pp. 234303 ◽  
Author(s):  
Evangelos Miliordos ◽  
Sotiris S. Xantheas
Keyword(s):  
Water Clusters ◽  
Binding Energies ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Theory Application ◽  
Computational Protocol

Complete basis set limit ofAb initio binding energies and geometrical parameters for various typical types of complexes

2008 ◽  
Vol 29 (8) ◽  
pp. 1208-1221 ◽  
Author(s):  
Seung Kyu Min ◽  
Eun Cheol Lee ◽  
Han Myoung Lee ◽  
Dong Young Kim ◽  
Dongwook Kim ◽  
...  
Keyword(s):  
Binding Energies ◽  
Basis Set ◽  
Geometrical Parameters ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Evaluation of integrals appearing in the hylleraasCI method by expanding 1/rij in terms of a complete basis set

1994 ◽  
Vol 52 (S28) ◽  
pp. 39-48 ◽  
Author(s):  
J. E. P�rez ◽  
H. H. Cuenya ◽  
F. S. Ortiz ◽  
R. H. Contreras ◽  
H. Grinberg ◽  
...  
Keyword(s):  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set
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