Data complementary to the paper:
Quantum Similarity Measures under Atomic
Shell Approximation: First Order Density Fitting Using Elementary Jacobi
Rotations
Institute of Computational Chemistry, University
of Girona, Girona 17071, Catalonia, Spain
J. Comput. Chem. 1997, 18, 2023-2039
Received 2 May 1997; accepted 30 July 1997
ABSTRACT
The elementary Jacobi rotations technique is proposed as a useful tool to obtain fitted electronic density functions expressed as linear combinations of atomic spherical shells, with the additional constraint that all coefficients are kept positive. Moreover, a Newton algorithm has been implemented to optimize atomic shell exponents, minimizing the quadratic error integral function between ab initio and fitted electronic density functions. Although the procedure is completely general, as an application example both techniques have been used to compute a 1S-type Gaussian basis for atoms H through Kr, fitted from a 3-21G basis set. Subsequently, molecular electronic densities are modeled in a promolecular approximation, as a simple sum of parameterized atomic contributions. This simple molecular approximation has been employed to show, in practice, its usefulness to some computational examples in the field of molecular quantum similarity measures.
Keywords: atomic shell approximation; Carbó Index; elementary Jacobi rotations; promolecular densities; quadratic error integral function; quantum similarity measures
Available tables for 1S-type Gaussian basis for
atoms H to Kr, fitted from a 3-21G
basis set.
Other related worldwide web sites of ASA density functions.
Last updated: 17 March 2000, by Lluís Amat