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. …………………………………………………………………………………………………….. 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? Could anybody help me to solve this problem? Thanks in advance, Barnali Bhattacharya, Assam university,India
