Compact contracted gaussian-type basis sets from Li to Ne

2009 ◽  
Vol 18 (S14) ◽  
pp. 93-106
Author(s):  
Hiroshi Tatewaki ◽  
Sigeru Huzinaga
Keyword(s):  
Basis Sets ◽  
Gaussian Type

Quality of contracted Gaussian-type function basis sets

2004 ◽  
Vol 120 (13) ◽  
pp. 5938-5945 ◽  
Author(s):  
Hiroshi Tatewaki ◽  
Toshikatsu Koga ◽  
Tsuyoshi Shimazaki ◽  
Shigeyoshi Yamamoto
Keyword(s):  
Basis Sets ◽  
Type Function ◽  
Gaussian Type ◽  
Gaussian Type Function

scholarly journals Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids

2010 ◽  
Vol 133 (3) ◽  
pp. 034111 ◽  
Author(s):  
Fernando D. Vila ◽  
David A. Strubbe ◽  
Yoshinari Takimoto ◽  
Xavier Andrade ◽  
Angel Rubio ◽  
...  
Keyword(s):  
Real Space ◽  
Basis Set ◽  
Basis Sets ◽  
Gaussian Type

On the systematic optimization of new basis sets of Gaussian-type functions for calculations on ozone

2005 ◽  
Vol 1 (2) ◽  
pp. 53-57 ◽  
Author(s):  
Constantine Makris ◽  
George Maroulis
Keyword(s):  
Intermolecular Interaction ◽  
Computational Approach ◽  
Electric Property ◽  
Basis Sets ◽  
Ozone Molecule ◽  
Gaussian Type ◽  
Interaction Studies ◽  
Systematic Optimization

We report the design of new Gaussian-type basis sets for ozone. Our computational approach to the optimization of new basis sets takes into account the non-equivalence of the atomic centers of the molecule. We have employed substrates of various sizes. We show that the choice of d-GTF exponents is a non-trivial matter. The designed basis sets should be useful in electric property and intermolecular interaction studies involving the ozone molecule.

Compact contracted gaussian-type basis sets from Na to Ar: Application to molecular calculations

2009 ◽  
Vol 18 (S14) ◽  
pp. 107-112
Author(s):  
Yoshiko Sakai ◽  
Hiroshi Tatewaki ◽  
Sigeru Huzinaga
Keyword(s):  
Basis Sets ◽  
Gaussian Type ◽  
Molecular Calculations
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