International Union of Crystallography (IUCr)

IUCr Commission on Charge, Spin and Momentum Densities

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Past Projects

Constrained Experimental Wavefunction

D. Jayatilaka (UWA, Perth, Australia) - dylan@theochem.uwa.edu.au

This project began in 2005 and was achieved in 2011. It concerns the possibility of extracting wavefunctions from the accurate X-ray and polarized neutron experimental data. Or, said in other words, to get theoretical density matrices suitably modified to fit the results of (a number of) experiment(s). This project was launched during the 2004 Gordon Research Conference (GRC). Seven groups were participating and results were reported during the Madrid 2011 IUCr Congress.

Planned Projects

See the planning and ongoing discussion on future projects here