Multiwfn forum

prasanta13

Member

Registered: 2018-12-30

Posts: 39

Electron density xyz-type output problem

Hi Prof Tian,
For testing purposes, I have calculated a single-point (Hartree Fock) calculation on H2 molecule with ORCA and PSI4, followed by reading the .gbw and .fchk file by Multiwfn and exporting electron density to a .txt file with the high grid.
The steps I have taken are as follows.
Multwfn H2.gbw(or H2.fchk) > 5 > 1 > 3 >3

To integrate the electron density, I wrote a small python code which shows the total value of density as 0.28, which should be 2 (for H2). There can be some problems with my program, but when I cross-checked the data, I observed that the 4th column (density value) has only one maxima. Maxima value I obtained is 0.429159635 (from my program) and by using grep "4.291596" output.txt I got only one value "4.29159635E-001".

For H2 molecule, there should be two equal maximum values of density, right?

What could get wrong, any idea?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Electron density xyz-type output problem

This is not abnormal. Because the distribution of the uniform grid is not necessarily in line with molecular symmetry, it is very common that there are no two points sharing exactly the same value.

prasanta13

Member

Registered: 2018-12-30

Posts: 39

Re: Electron density xyz-type output problem

Okay, got it.
Thank You, Prof Tian.