Preconditioned conjugate gradient SCF


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Hi, Our implementation is based on
Journal of Computational Chemistry, Vol. 16, No. 10, 1291-1300 (1995)

The approach precedes the work of VandeVondele and Hutter and Voorhis and Head-Gordon. There are similarities. The above paper describes the HF implementation. We have extended it to DFT as well.

Best,
-Niri