Evaluation of Effective Core Potentials and Basis Sets for the Prediction of the Geometries of Alkyltin Halides

2006 ◽  
Vol 110 (17) ◽  
pp. 5893-5896 ◽  
Author(s):  
Sarah R. Whittleton ◽  
Russell J. Boyd ◽  
T. Bruce Grindley
Keyword(s):  
Basis Sets ◽  
Effective Core Potentials

On the dissociation energy of Ti(OH2)+. An MCSCF, CCSD(T), and DFT study

1996 ◽  
Vol 74 (10) ◽  
pp. 1824-1829 ◽  
Author(s):  
A. Irigoras ◽  
J.M. Ugalde ◽  
X. Lopez ◽  
C. Sarasola
Keyword(s):  
Dissociation Energy ◽  
Density Functional ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory ◽  
Effective Core Potentials

The dissociation energy of the Ti(OH2)+ ion–molecule complex was calculated by the multiconfigurational self-consistent field theory, coupled cluster theory, and two density functional theory based methods, using both all-electron basis sets and effective core potentials. The calculations show that approximate density functional theory gives results in better agreement with experiment than either the multiconfigurational self-consistent field theory or the coupled cluster theory, with both all-electron basis sets and effective core potentials. Nevertheless, the optimized geometries and harmonic vibration frequencies are very similar, irrespective of the level of theory used. The interconfigurational energy ordering of the two valence electronic configurations dn−1s and dn−2s2 of the 4F electronic state of the titanium cation were also calculated and are discussed. Key words: ab initio, dissociation energy, ion–molecule complex, effective core potentials, transition metals.

Atomic orbital basis sets for use with effective core potentials

2000 ◽  
Vol 77 (2) ◽  
pp. 516-520 ◽  
Author(s):  
J.-P. Blaudeau ◽  
S. R. Brozell ◽  
S. Matsika ◽  
Z. Zhang ◽  
R. M. Pitzer
Keyword(s):  
Atomic Orbital ◽  
Basis Sets ◽  
Orbital Basis ◽  
Effective Core Potentials

Revised Basis Sets for the LANL Effective Core Potentials

2008 ◽  
Vol 4 (7) ◽  
pp. 1029-1031 ◽  
Author(s):  
Lindsay E. Roy ◽  
P. Jeffrey Hay ◽  
Richard L. Martin
Keyword(s):  
Basis Sets ◽  
Effective Core Potentials

scholarly journals Intermolecular Potential Function for Copper (II)-Water Based on ab initio Calculations

1990 ◽  
Vol 45 (2) ◽  
pp. 184-188
Author(s):  
Saiful Islam ◽  
E. H. S. Anwander ◽  
M. M. Probst ◽  
B. M. Rode
Keyword(s):  
Ab Initio ◽  
Potential Function ◽  
Ab Initio Calculation ◽  
Energy Surface ◽  
Pair Potential ◽  
Basis Sets ◽  
Intermolecular Potential ◽  
Double Zeta ◽  
Dynamics Simulations ◽  
Effective Core Potentials

AbstractAn analytical pair potential function for the system Cu(II)-water has been derived by means of ab initio calculation of the corresponding energy surface, using double zeta + polarization basis sets and effective core potentials. Tests on the function show that it should be reliable for use in Monte Carlo or molecular dynamics simulations.

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