Diatomics-in-molecules potential energy surfaces. III. Non-Hermitian formulation
- 1 August 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 65 (3), 1002-1007
- https://doi.org/10.1063/1.433175
Abstract
A reformulation of the diatomics‐in‐molecules method is presented. Because energies are obtained directly from the non‐Hermitian matrix S−1H, overlap is included exactly in the present formulation. The simplicity and potential accuracy of the method are demonstrated by application to the H3 molecule, with inclusion of ionic configurations.Keywords
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