| 12:41:18 PM PDT - Mon, Mar 14th 2011 |
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It's not clear from the documentation what scf algorithm is implemented for DFT calculation. Is it direct diagonalization of Fock matrix with diis convergence acceleration or direct minimization of the energy functional with the diis method? In case of convergence failure, is there another more robust method like preconditioned conjugate gradient as a last resort?
Any help is appreciated.
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