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Use Davidson-Fletcher-Powell method to optimize geometries : DIAGG2: Print part of working in DIAGG2 : DIPOLE: Fit the ESP to the calculated dipole
The orbital optimization method adopted in the package is based on the Davidson-Fletcher-Powell (DFP) family of variable metric ...
We use the Davidson-Fletcher-Powell (DFP) algorithm to estimate the implicit para-metervectorY. There are two reasons that the DFP algorithm is attractive in our study.
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