Multiwfn forum

Louischarlc0

Member

Registered: 2020-07-21

Posts: 65

CIF files

Dear Prof Lu

If I use a CIF file as an input file will it be possible to obtain info about intermolecular strengths between monomers using multiwfn analysis?

Thanks in advance

Regards
Louis-Charl

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,833

Website

Re: CIF files

Dear Louis-Charl,

It is possible. For example, for the latest version of Multiwfn, both IGM analysis and Hirshfeld surface analysis can be realized directly based on .cif file to study intermolecular interaction; in other words, both of them supports periodic boundary condition.

However, primitive cell often records very limited (and may be broken) molecules. It is often much more convenient to let Multiwfn automatically extract a molecular cluster based on .cif. This is a new feature added very recently, it is particularly useful in studying intermolecular interaction in crystal. Please check beginning of Section 4.12.6 of latest version of Multiwfn manual for example. Via this function, you can very quickly get a cluster containing a central molecule and a shell of neighbouring molecules, therefore then you can easily study the interactions between the central molecules and surrounding ones using any method available in Multiwfn.

Best regards,

Tian

Louischarlc0

Member

Registered: 2020-07-21

Posts: 65

Re: CIF files

I followed the steps in section 4.12.6 yesterday, but after I input option 19 to construct the supercell, then it request me for replicas in direction. How many replicas do I need to input?

Thanks in advance

Regards
Louis-Charl

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,833

Website

Re: CIF files

I followed the steps in section 4.12.6 yesterday, but after I input option 19 to construct the supercell, then it request me for replicas in direction. How many replicas do I need to input?

Thanks in advance

Regards
Louis-Charl

You do not need to construct supercell at all.
Simply use option 25.

Best regards,

Tian

Louischarlc0

Member

Registered: 2020-07-21

Posts: 65

Re: CIF files

When I enter option 25 then it gives me the same options. Why is this the case?

Thanks in advance

Regards
Louis-Charl

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,833

Website

Re: CIF files

Dear Louis-Charl,

I don't understand your meaning. After choosing option 25 of subfunction 7 of main function 300 once, the crystal will become cluster, and then you can use option 0 to view the current cluster.

Note that latest version of Multiwfn should be used, since this function was added a few days ago.

Best regards,

Tian