Analytic Optimization in Atomic SCF Calculations

 

Joseph P. Olive

 

• Laboratory of Molecular Structure and Spectra, Department of Physics, University of Chicago, Chicago, Illinois 60637

 

 

ABSTRACT

 

For self‐consistent field calculations by the expansion technique, equations were derived which incorporate the optimization of the exponents as well as the coefficients of the Slater‐type basis functions. The equations were programed for a computer, and the program was tested for small atoms.

 

https://sci-hub.se/https://doi.org/10.1063/1.1671799