Dear all, I would like to extract the ElectroStatic Potential (ESP) from my scf calculations in order to estimate atomic point charges by grid fitting. I need these for molecular simulations. The program REPEAT (http://pubs.acs.org/doi/abs/10.1021/ct9003405) can do that and instructions are reported for the DFT packages CPMD, SIESTA, Dmol3, VASP, CASTEP and Gaussian.
As input I need a .cube file with electrostatic potential: - in atomic units, - that should not include the XC potential - considering all the electron and not only the valence ones - (the equivalent in Gaussian of Pop=MK). I can't find this option in PP: i tryed different options but none is similar of what I'm looking for. I would like to know how to make it, or alternative programs that can extract ESP easily from PW scf calculations. Thanks for the help. Daniele Ongari _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
