Multiwfn forum

amin.alibakhshi@hotmail.c

Member

Registered: 2019-08-25

Posts: 23

electron density data and isodensity surface position in xyz format

Hi All,
I need electron density data in xyz format. Multiwfn computes and use it frequently (e.g. in  Quantitative analysis of molecular surface) but I couldn't find a way to obtain and save such data (the electron density in cartesian coordinates around the molecule preferably for some given data points as well as the cartesian coordinate of isodensity surfaces). I would be so thankful for any hint.
Best regards,
Amin

Last edited by amin.alibakhshi@hotmail.c (2023-03-14 14:34:33)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: electron density data and isodensity surface position in xyz format

Dear Amin,

xyz cannot be used to record electron density. Grid data like electron density usually is recorded as .cub file. If you need [x] [y] [z] [value] type of data, after using main function 5 to calculate grid data, or after using main function 12 to perform molecular surface analysis, you can use corresponding option in post-process menu to export the data to .txt file.

Best,

Tian

amin.alibakhshi@hotmail.c

Member

Registered: 2019-08-25

Posts: 23

Re: electron density data and isodensity surface position in xyz format

Dear Tian,
many thanks for your response and also for your fantastic software, really appreciate it.
I just tried main function 5 and computed electron densities to the medium quality grid and exported it to output.txt. Nevertheless, the sum of densities (values in the fourth column) seems to be quite large (ca 6700) while the total number of electrons in my system is 152. Am I missing something or should I normalize it on my own?
Best,
Amin

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: electron density data and isodensity surface position in xyz format

Dear Amin,

You need to multiply the sum by volume of each grid.

Best,

Tian

amin.alibakhshi@hotmail.c

Member

Registered: 2019-08-25

Posts: 23

Re: electron density data and isodensity surface position in xyz format

Dear Tian,
many thanks for the great help. I though it is just some charge fraction. Everything is clear. Thanks again for the great job,
Best regards,
Amin