[Pw_forum] point charge-spin

> I'm a bit confused... > due to Gauss theorem, doesn't all the [A] procedure boil down to be > the integral of the > ionic+electronic charge inside the vdW radius ... Using for the fitting ALL the points of the electrostatic potential, one would end with the reconstruction of the potential due t

[Pw_forum] point charge-spin

dear Giovanni, I'm a bit confused... due to Gauss theorem, doesn't all the [A] procedure boil down to be the integral of the ionic+electronic charge inside the vdW radius ... I'm not sure I got what the RESP proceure does.. stefano Quoting Giovanni La Penna : > > As for point charges, here is

[Pw_forum] point charge-spin

Dear Giovanni Many thanks for your kind attention and very detailed answer. It has raised up our knowledge around the topic. -- Sincerely Yours David G. JCU > > As for point charges, here is a small recipe for isolated > molecules (see below) for the ESP/RESP procedure [A]. > Reference is B

[Pw_forum] point charge-spin

As for point charges, here is a small recipe for isolated molecules (see below) for the ESP/RESP procedure [A]. Reference is Bayly et al, J. Phys. Chem., 97, 10269 (1993). Final point charges for organo-metallic molecules compare fairly well with standard or published values. Another possibility i

[Pw_forum] point charge-spin

Dear David, the projwfc.x postprocessing code computes the so-called "Lowdin charges" (at the end of the output), maybe that's something similar to what you want. GS Il giorno 01/dic/2010, alle ore 01.03, David Grifith ha scritto: > Dear All > > > I am trying to calculate the point charg

[Pw_forum] point charge-spin

Dear All I am trying to calculate the point charge and the point spin density on each atom of a unit cell, certainly "WITHOUT" considering a 3D vector which is necessary as described in INPUT_PP guide file. Calculating the point charges and spins is customary in any quantum chemistry packages and