Abstract
We describe spin-projected Extended Hartree-Fock calculations, performed with a Valence Bond Self-Consistent Field program. Potential energy curves are given for BH, BeH, and N2. For BH the EHF function ranks well with the corresponding Spin-coupled and full CI wave functions. For BeH, the EHF function introduces spin contamination in the separated Be atom due to the rigidity of the wave function. This results in an inferior potential energy curve compared to Spin-coupled and full CI. The triple bond breaking in N2 is again nicely described by EHF. The Extended Hartree-Fock method as suggested by Lowdin can be a feasible tool in describing bond breaking.
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