Multiwfn forum

icamps

Member

Registered: 2018-05-17

Posts: 31

<< Compatible codes for periodic system >>

Hello Prof. Lu and Multiwfn's users,

From my previous experience, I found Multiwfn the perfect tool for AIM analysis for isolated systems.

Now, I need to perform AIM study for periodic system.

So, I was wondering which of the codes that are compatible with Multiwfn for isolated system, and perform calculations for periodic system (like NWChem, for example) can be used together with Multiwfn to do AIM analysis for periodic systems calculations.

Regards,

Camps

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,624

Website

Re: << Compatible codes for periodic system >>

Multiwfn is able to load .molden file generated by CP2K program to study periodic system, however, currently Multiwfn doesn't take periodic boundary condition into account, therefore you have to build a supercell with sufficiently large size, and only study the property at central region of the system.