New Effective Core Method (Effective Core Potential and Valence Basis Set) for Al Clusters and Nanoparticles and Heteronuclear Al-Containing Molecules

2004 ◽  
Vol 1 (1) ◽  
pp. 41-53 ◽  
Author(s):  
Nathan E. Schultz ◽  
Donald G. Truhlar
Keyword(s):  
Basis Set ◽  
Effective Core Potential ◽  
Core Potential ◽  
Core Method ◽  
Valence Basis Set

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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