POSITIVE ORBITAL ENERGIES AND THE INSTABILITIES OF ORBITAL-OPTIMIZED WAVE-FUNCTIONS
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Publisher:Ohio State University
A simple relation between positive orbital energies and the instability of many-particle wavefunctions is established for many-particle systems. Positive orbital energies in Hartree-Fock wavefunctions imply many-particle wavefunction instability. Positive orbital energies in multi-configurational self-consistent-Field wavefunctions do not necessarily imply total wavefunction instability. The determining factor is the occupation number of the orbital having the positive energy. Based on This, an approximate stability condition is stated for general multideterminantal wavefunctions.
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