Electronic Structure Lab work highlighted by Department of Energy

image courtesy of Central Michigan University

Current work by the lab has been highlighted in a publication by the Department of Energy with the title: "Resolving the Self-Interaction Correction Paradox in Molecular Modeling"

Link to the article can be found here.

15.09 SIC code - FOD Force testing

Comparison of FOD forces from 1509 code against Perfect code.

15.09 SIC Code - Carbon Atom FOD Optimization

FOD optimization of a carbon atom. The geometry is taken from CMU compare directory.

15.09 SIC Code - Energy Testing

Comparison of 15.09 FLO-SIC code against Perfect code. Energies of first and second iterations are compared.
Discrepancy at the first iteration tells you SIC energy calculation is wrong, and discrepancy at the second iteration tells you SIC matrix is calculated wrong.


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