[Re:03] Electron density distribution(in Japanese)

Posted on : July 29, 2010 (Thu) 23:59:00

by Akai

Question: Is it possible by finding out the data corresponding to the electron density and plotting it in the order of radial mesh points?
Answer: The spherical part is plotted in that way. However, if you would like to plot non spherical part also, you have to output the data that is calculated internally in the subroutine "green" This might be a bit heavy for people who do not know a structure of the program.

球対称部分はそのようにして簡単にプロットできますが、非球対称部分まで求めようとすると、"green"というサブルーチンの中で必要な情報を出力する必要があります。これはプログラムの構造を知らない方には少し難しいかもしれません。