Dear All What is exactly the "response charge-density at each resonance" which can be calculated with turbo_davidson.x? Let me rephrase the question in another way: I want to calculate the charge displacement between the S0 (ground state) and S1* (first singlet excited state) of a given molecule. So I need the total charge density of S0 (easy to compute with pp.x) and the total charge density of S1*. I do not know how to compute the latter quantity. I was wondering whether lplot_drho=true plots such a quantity, but I believe it does not, because the h2o-plotrho example produces a cube file containing a symmetric positive and negative charge distribution. Or is this lplot_drho result exactly what I'm looking for? Please enlighten me and thank you in advance. Giuseppe
******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
