Multiwfn forum

Alexey

Member

Registered: 2024-06-28

Posts: 21

Question about function which generates grid

Dear Tian Lu, thank you for your convenient program for working with wave functions. Multiwfn has a function
5
1
7
that constructs a grid of points centered between two specified atoms. As far as I understand, this box is always oriented along the coordinate axes in the original coordinate system specified in the input file. I was wondering if Multiwfn has a function that will not only center the box between two specified atoms, but also orient it along the AB vector (where A and B are the specified atomic indices). If there isn't such a function, could you please tell me which source code file I should change to achieve my goal? Thank you, Tian Lu

Last edited by Alexey (2025-09-19 11:31:39)

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,115

Website

Re: Question about function which generates grid

Hello,

Option 7 can only set up a box whose cell vectors are parallel to Cartesian axes. To realize your aim, you should reorientate your system so that A-B is parallel to a Cartesian axis. You can easily finish the reorientation using subfunction 7 of main function 300, in which you can find an option "5 Make a bond parallel to a vector or Cartesian axis", after using it, export the new geometry, and redo single point calculation on it to obtain new wavefunction.