Multiwfn forum

mrdrolyaj

Member

Registered: 2024-08-27

Posts: 4

Use Multiwfn for NCI and AIM analysis after QE scf calculation

Hello everyone,

I am new here, and I have just recently heard about Multiwfn for NCI and AIM analysis.
I have used scf calculation using Quantum Espresso to produce electronic density of my molecules.
However, the format is in Gaussian cube file. I have read some parts in the manual and that indicated that the cube format doesn't contain information about basis functions.
Would there be a way to calculate NCI and AIM using the cube file, or any other way that would lead me to calculate the said analysis? Also,
may I know if anyone here have used Quantum Espresso as their preferred quantum chemistry package.

Thank you so much in advance!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Use Multiwfn for NCI and AIM analysis after QE scf calculation

Multiwfn can nicely perform AIM and NCI (and IRI, IGMH, usually the better choices) analyses for periodic systems based on wavefunction file (.molden) produced by CP2K, note that only gamma point is feasible. The wavefunction of QE is not supported.

mrdrolyaj

Member

Registered: 2024-08-27

Posts: 4

Re: Use Multiwfn for NCI and AIM analysis after QE scf calculation

Thank you so much Dr. Liu for your response.

I was kind of hoping to proceed with what I calculated from QE. I haven't tried CP2K yet, but I might also try it.
I forgot to mention that the system
Can Multiwfn itself execute a processing/calculation or in conjunction with other first-principles code to  produce .wfn/.molden or other relevant format? I understand in 2.9.2 that "Currently no first-principles code other than CP2K can be supported by Multiwfn" .

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Use Multiwfn for NCI and AIM analysis after QE scf calculation

Multiwfn only supports Gaussian type basis functions, while QE uses planewave. So Multiwfn cannot support QE not only due to the format issue, but due to underlying reason.

PS: My surname is Lu rather than Liu

mrdrolyaj

Member

Registered: 2024-08-27

Posts: 4

Re: Use Multiwfn for NCI and AIM analysis after QE scf calculation

My apologies, Dr. Lu,

Thanks for the clarification. I will try to learn CP2K as suggested.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Use Multiwfn for NCI and AIM analysis after QE scf calculation

My apologies, Dr. Lu,

Thanks for the clarification. I will try to learn CP2K as suggested.

By the way, you can very easily create input file of CP2K. After loading a structure file (.cif, or others) into Multiwfn, then input cp2k in main menu, you will enter the interface of creating CP2K input file, it is extremely easy to use.

mrdrolyaj

Member

Registered: 2024-08-27

Posts: 4

Re: Use Multiwfn for NCI and AIM analysis after QE scf calculation

Thank you so much for the idea, Dr. Lu.  I will do that.

I have another question: If I only intend to use atomic coordinates, such as in xyz format, would it be possible to extract NCI info from this?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Use Multiwfn for NCI and AIM analysis after QE scf calculation

In this case, you can use IGM and NCI with promolecular approximation for visualizing weak interactions, which only depend on atomic information. .xyz, .mol2, .pdb, .cif, POSCAR and so on can be used as input file.

Note that NCI with promolecular approximation is poorer than NCI, and IGM is poorer than IGMH, see my review article about methods of visualization of weak interactions DOI: 10.1016/B978-0-12-821978-2.00076-3

saeed_E

Member

Registered: 2019-12-21

Posts: 244

Re: Use Multiwfn for NCI and AIM analysis after QE scf calculation

Dear Tian,
Could you please send me a copy of the above-mentioned DOI? I have no access to that.

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Use Multiwfn for NCI and AIM analysis after QE scf calculation

Dear Tian,
Could you please send me a copy of the above-mentioned DOI? I have no access to that.

Sincerely,
Saeed

I've sent your via RG

saeed_E

Member

Registered: 2019-12-21

Posts: 244

Re: Use Multiwfn for NCI and AIM analysis after QE scf calculation

Dear Tian,
It was received, thank you very very much.

Sincerely,
Saeed