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GAMESS - AIDFT+U (ab initio DFT+U)
Goal:
Evaluate ab initio the Coulomb and exchange parameters for DFT+U calculations. DFT+U theory is based on DFT, but the intra-atomic Coulomb and exchange interactions of localized valence electrons are effectively treated at the Hartree-Fock level of theory. DFT+U theory can correct the self-interaction errors in DFT, given the average Coulomb (U) and exchange (J) interactions of these localized valence electrons as input. To obtain these two parameters, previously researchers either empirically fitted them or performed constrained DFT calculations. We recently proposed instead to evaluate the U and J using unrestricted Hartree-Fock calculations on electrostatically embedded clusters.
website:
http://www.princeton.edu/mae/peo ... /research/software/
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