Hi, In my Knowledge, the partial charge can be obtained from difference between the atomic total charge before and after bonding using Mulliken population analysis.
Best regards, Nadia On Wed, Mar 11, 2015 at 7:37 AM, BingHuang <hbdft2...@gmail.com> wrote: > Hi, Mohammad, > > i have to say that doing this is completely not necessary since the > Hirshfeld charge itself is not an observable and the valid number of digits > after "." is not of quite importance. > > But yet you can simply modify the fromat "f7.3" within line 110 in src > file `m_partial_charge.F` to, say, "f8.4" to achieve what you want. > > Best regards, > > Bing > > ------------------------------ > Date: Tue, 10 Mar 2015 17:38:24 +0330 > From: smt...@gmail.com > To: siesta-l@uam.es > Subject: [SIESTA-L] Fwd: Hirshfeld Charges > > > Dear all, > > I am using siesta-3.2 to calculate Hirshfeld atomic populations by setting > WriteHirshfeldPop to "T". It calculates the charges but the values are > computed with only three digits after the point like below: > > Hirshfeld Net Atomic Populations: > Atom # Qatom Species > 1 -0.061 S > 2 0.030 H > 3 0.030 H > > As you can see the charges do not not sum up to zero and I think this is > due to the low number of digits after "." . So I would be really grateful > if someone can help me obtain Qatom values with more precision and more > number of digits after the point. > > Best wishes, > Mohammad, > >
