Multiwfn forum

e119340

Member

Registered: 2023-10-06

Posts: 8

Dimensions of the smallest possible box that contains the molecule

Dear friends,

I would like to know when calculating the volume, is it possible to obtain the dimensions of the smallest possible box that contains the molecule through Multiwfn?

If yes, how could you do that?

Thanks in advance!

Best,

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,771

Website

Re: Dimensions of the smallest possible box that contains the molecule

Hello,

I think the method illustrated in Section 4.100.21.1 of Multiwfn manual is what you need.

Best,

Tian

e119340

Member

Registered: 2023-10-06

Posts: 8

Re: Dimensions of the smallest possible box that contains the molecule

Many thanks for the answer, Tian!

Just another question related.

By commands 12 and 6, I can calculate the vdW volume (e.g., enclosed by isosurface of electron density of 0.001 a.u.). Is it possible to obtain the dimensions of the smallest possible box that contains this volume in specific? If yes, how could you do that?

Thanks in advance.

Best,

Hello,

I think the method illustrated in Section 4.100.21.1 of Multiwfn manual is what you need.

Best,

Tian

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,771

Website

Re: Dimensions of the smallest possible box that contains the molecule

Hello,

After choosing option 6, you can find intermediate information like

Min-X: -1.7837 Max-X: 1.7836 Angstrom Min-Y: -1.9887 Max-Y: 1.9891 Angstrom Min-Z: -1.7614 Max-Z: 1.8674 Angstrom

Which shows range of the surface points. If before calculation you have put the system in a proper orientation, then the X,Y,Z range printed here can be used to characterize the smallest possible box enclosing molecular surface.

Best,

Tian