UT theoretical chemistry code forum

Thank you very much! Could you please let me know if you fix the script to enable this function? My email address is jin.shang916@gmail.com or j.shang@student.unimelb.edu.au

Dear Graeme,

Thank you very much for your prompt reply!

I am adding charge density files for structures with the same geometries in order to obtain the charge density difference. First, I calculate charge density for a complex "A+B"; then calculate that for "A" by removing "B" and fixing the ...

Dear all,

I have encountered an error when using "chgsum.pl CHGCAR1 CHGCAR2":

In the output file "CHGCAR_sum", the charges from the two files (i.e. CHGCAR1 and CHGCAR2) are correctly added, but the coordinates part only display the coordinate from "CHGCAR1" but not "CHGCAR2". So I have to manually ...