Abstract

A density functional model based on the variationally optimized spin-unrestricted multiconfigurational wavefunction created from strongly orthogonal singlet-type electron geminals is presented. A rescaled correlation-only PBE functional is used to account for dynamic correlation absent in the geminal wavefunction. The performance of the model is assessed from geometry optimizations on the G2/97 test set diatomics, using two different basis sets. Preliminary results presented here are encouraging and clearly warrant further studies into types of functionals that can be used in combination with the geminal reference.

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