A theoretical study of (1010) and (0001) ZnO surfaces: molecular cluster model, basis set and effective core potential dependence

1995 ◽  
Vol 330 (1-3) ◽  
pp. 301-306 ◽  
Author(s):  
João B.L. Martins ◽  
Juan Andrés ◽  
Elson Longo ◽  
Carlton A. Taft
Keyword(s):  
Cluster Model ◽  
Theoretical Study ◽  
Basis Set ◽  
Molecular Cluster ◽  
Effective Core Potential ◽  
Core Potential ◽  
Potential Dependence

A theoretical study of small silicon clusters using an effective core potential

1990 ◽  
Vol 167 (6) ◽  
pp. 559-565 ◽  
Author(s):  
Celeste McMichael Rohlfing ◽  
Krishnan Raghavachari
Keyword(s):  
Theoretical Study ◽  
Effective Core Potential ◽  
Silicon Clusters ◽  
Core Potential

A performance comparison between the CEP effective core potential/triple-split basis set approach and an all-electron computational method with emphasis on small Ti and V alkoxide complexes

2000 ◽  
Vol 78 (2) ◽  
pp. 206-211 ◽  
Author(s):  
Gustavo Larsen
Keyword(s):  
Density Functional ◽  
Dipole Moments ◽  
Single Point ◽  
Performance Comparison ◽  
Computational Method ◽  
Basis Set ◽  
Effective Core Potential ◽  
Core Potential ◽  
Hartree Fock ◽  
Infrared Frequencies

The structures of 30 neutral and positively charged small clusters were optimized and a number of hypothetical reaction pathways were investigated to compare the performance of the B3LYP/CEP-121G(d) Effective Core Potential/triple-split basis set method (ECP, method 1) and the B3LYP/6-311G(d) approach (method 2) for geometry optimizations. In addition, single point calculations at the B3LYP/CEP-121+G(d,p) (on geometries optimized by method 1) and at the B3LYP/6-311+G(d,p) (on optimized structures from methods 1 and 2) levels were also carried out. The augmented CEP-121G scheme is roughly 1.4 to 2.0 times computationally cheaper than full electron calculations, and is able to reproduce structures, infrared frequencies, thermochemical parameters and dipole moments predicted by the all-electron basis set employed in this study. From a practical viewpoint, the results confirm that ECPs can be used in combination with density functional methods, despite the fact that the former are typically generated via a Hartree-Fock approach.Key words: CEP, Effective Core Potentials, alkoxides, DFT, Ti.

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