Mathematical aspects of the LCAO MO first order density function (2): Relationships between density functions

Abstract:

In this paper use is made of the Mulliken atomic density basis set to build up matrix descriptions of the density function and to construct algorithms which permit to express one density function with the atomic basis set of another in the most accurate way possible. © 2007 Springer Science+Business Media, LLC.

Año de publicación:

2008

Keywords:

• Mulliken atomic basis set
• Density functions
• Mulliken projectors
• Density function fitting

Fuente:

scopus