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Abstract
As a continuation of previous UHF calculations, the complete active space (CAS) configuration interaction (CI) calculations by use of their natural orbitals (UNO) were carried out for the linear tetranuclear systems, i.e., M1Cr(II)Cr(II)M1 (M1 = Ni(II) or Ni(0)), to elucidate the nature of the d-d conjugated bonds. The energy levels for the ground and excited high-spin states of these species were also calculated by' UNO CASCI to estimate the effective exchange integrals in the Heisenberg model.
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