| Abstract: | A new semiempirical all-valence method, GRINDOL (Ghost and Rydberg INDO ), based on the INDO approximation, is described. Linderberg–Seamans relation (extended to the d and Rydberg orbitals) for the resonance integrals and a new semitheoretical expression for the core-core repulsion term and energy correction including basis-set superposition error (intermolecular as well as intramolecular) has been applied. The proposed method enables calculation of ground and excited state properties. The ground state results (including intermolecular interactions) as well as the spectral properties are in reasonable agreement with relevant experimental (or ab initio) studies for isolated molecules, molecular complexes, and transition metal compounds. The method contains only one adjustable parameter, all two-center integrals and terms are only basis-set dependent. The one-center integrals are evaluated from the respective atomic terms. |
