Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density

L. H. R. Dos Santos, A. Genoni and P. Macchi

Experimentally constrained wavefunctions are calculated for α-glycylglycine using high-resolution X-ray structure factors and the extremely localized molecular orbital formalism.

Keywords: X-ray constrained wavefunction; extremely localized molecular orbital; high-resolution X-ray diffraction; glycylglycine.

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