ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order¶

The ACKS2 charge equilibration scheme has been implemented following the original paper “ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order” by T. Verstraelen et al. J. Chem. Phys. 138 (2013) 074108.

Using the ACKS2 scheme requires a suitable force-field, which is recognized by “[ acks2 ]” at the start of the first line of force field file (note: the spaces around “acks2” are important!). Besides, the icharg parameter in the control file must be set to 7. In addition to the general EEM parameters the ACKS2 scheme needs the general force-field parameter #35 (“Xamp”) and the atomic cut-off parameter #23 (“softcut”).