2015-06-08 8:07 GMT+02:00 Barnali Bhattacharya <[email protected]>:
> Dear user, > > I have calculated the Mulliken charge population for Carbon nanotube using > the keyword WriteMullikenPop 1 and now I want to calculate Hirshfeld charge > population as well as Mulliken population. For Hirshfeld population I have > used the Keyword WriteHirshfeldPop .true. > > First of all I have calculated the Hirshfeld population by using both > keywords “WriteMullikenPop 1”and “WriteHirshfeldPop .true.” And found the > following result- > > …………………………………………………………………………………. > > Hirshfeld Net Atomic Populations: > > Atom # Qatom Species > > 1 0.013 C > > 2 -0.025 C > > 3 0.013 C > > 4 -0.025 C > > 5 -0.025 C > > 6 0.013 C > > 7 -0.025 C > > 8 0.013 C > > 9 0.013 C > > 10 0.013 C > > 11 0.013 C > > 12 0.013 C > > ……………………………………………………………………………………………………………. > > But when I have used only the keyword “WriteHirshfeldPop .true.”, I have > found now the result is quite different. > Quite different is a strong word in this situation. > …………………………………………………………………………………………………….. > > Hirshfeld Net Atomic Populations: > > Atom # Qatom Species > > 1 0.012 C > > 2 -0.025 C > > 3 0.012 C > > 4 -0.025 C > > 5 -0.025 C > > 6 0.012 C > > 7 -0.025 C > > 8 0.012 C > > 9 0.012 C > > 10 0.012 C > > 11 0.012 C > > 12 0.012 C > > > …………………………………………………………………………………………………………………………………. > > Now my question is- > > Which of the following method is applicable for evaluation of Hirshfeld > charge population? > Try and do a couple of calculations, from clean slate do Mull+Hirsh, Mull, Hirsh, from restart do Mull+Hirsh, Mull, Hirsh, you should find that numerical inaccuracies are inevitable and small deviances are necessarily found sometimes (you could also _hack_ the code and add more digits, then you should find more consistent numbers). > Could anybody help me to solve this problem? > > I do not think it is a problem. > Thanks in advance, > > Barnali Bhattacharya, > > Assam university,India > -- Kind regards Nick
