Previously Snow and Bills (1) have described a self-consistent field (SCF) calculation on the helium atom intended for use in the undergraduate chemistry curriculum. The relatively recent development of new programming environments such as Mathcad, Mathematica, and Theorist provide new and appealing way of performing these important calculations.

This paper describes how Mathcad can be used to perform a two-electron SCF calculation. While the article by Snow and Bills should be consulted for a thorough presentation of the theoretical background, a brief summary is provided below.

Reference:

1. Snow, R.L.; Bills, J.L. J. Chem. Educ. 1975, 52, 506.

Back to Frank Rioux's homepage.