Volume 8, Issue 2 pp. 116-120
Article
Full Access

Further results on systematic regularities of molecular SCF energies

E. A. Castro

E. A. Castro

INIFTA, Division Quimica Teorica, U.N.L.P., Suc. 4- C.C. 16, La Plata 1900, Argentina

Search for more papers by this author
First published: March 1990

Abstract

Two new approximate formulas to compute molecular electronic energy are tested with regard to a set of 55 molecules of nearly double-zeta quality in order to complement previous work. Although qualitative results are in line with recent findings, the numerical data shows a potentially significant disagreement.

The full text of this article hosted at iucr.org is unavailable due to technical difficulties.