Multiwfn forum

alex_benik

Member

Registered: 2021-08-18

Posts: 3

calculation of integral of real space functions x**2, y**2, z**2

Dear Prof. Tian Lu,

I need to calculate the integral of the following real space functions:
x**2, y**2, z**2,  x*y, x*z, y*z,
with the electron density rho(r) of some molecular orbitals.
Is it possible? If yes - how can I do it with Multiwfn?

(I looked in the user-defined functions and found that
I can calculate only (x**2 + y**2 + z**2) with rho(r) - this is number 3 or 6,
or x, y, z numbers 21, 22, 23, but I have not found x**2 * rho(r) etc.)

Thank you in advance,

Sincerely yours,
Alexander Nikolaev

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,629

Website

Re: calculation of integral of real space functions x**2, y**2, z**2

Dear Alexander Nikolaev,

You need to write your own code in "function userfunc" in function.f90, and then compile Multiwfn yourself. This is very easy. After that, your customized function can be studied as a built-in user-defined function.

Best regards,

Tian