Accurate Bond Energies of Hydrocarbons from Complete Basis Set Extrapolated Multi-Reference Singles and Doubles Configuration Interaction

ChemPhysChem ◽  
2011 ◽  
Vol 12 (17) ◽  
pp. 3354-3364 ◽  
Author(s):  
Victor B. Oyeyemi ◽  
Michele Pavone ◽  
Emily A. Carter
Keyword(s):  
Configuration Interaction ◽  
Basis Set ◽  
Bond Energies ◽  
Complete Basis ◽  
Complete Basis Set

scholarly journals Dream or Reality: Complete Basis Set Full Configuration Interaction Potential Energy Hypersurfaces

2001 ◽  
pp. 317-339 ◽  
Author(s):  
Attila G. Császár ◽  
György Tarczay ◽  
Matthew L. Leininger ◽  
Oleg L. Polyansky ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Potential Energy ◽  
Interaction Potential ◽  
Configuration Interaction ◽  
Basis Set ◽  
Full Configuration Interaction ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Interaction Potential Energy

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

From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations

2011 ◽  
Vol 49 (5) ◽  
pp. 231-236 ◽  
Author(s):  
Teobald Kupka ◽  
Michał Stachów ◽  
Marzena Nieradka ◽  
Jakub Kaminsky ◽  
Tadeusz Pluta ◽  
...  
Keyword(s):  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Nuclear Magnetic
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