Atoms in Valence Bond – AiVB : synopsis and test results

Abstract

The Atoms in Valence Bond (AiVB) method, a new approach in the Valence Bond, is introduced. This approach combines the ideas behind the early Atoms in Molecules (AIM) developments, e.g. by Moffit [21], to understand a molecular wave function in terms of proper atomic wave functions, with the available framework of the VBSCF [17,18] as implemented in TURTLE [19]. The fundamental theoretical tools, to explain the AiVB concept, are shown and the initial test results are presented.