Using QSite, when can frozen orbital methods (Entire Residue and Side Chain cuts) be used ?

Frozen orbital techniques can be used with most standard residues when using DFT and HF techniques. The exception is when using semi-empirical Hamiltonians using the NNDO approximation. In this instance, only isolated ions/molecules may be chosen and Hydrogen caps used.

Keywords: QSite, frozen orbital, NDDO, AM1, PM3, RM1, MNDO, MNDOd

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