<![CDATA[Multiwfn forum / << Compatible codes for periodic system >>]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?id=421 >.]]> Wed, 25 Nov 2020 22:28:32 +0000 FluxBB <![CDATA[Re: << Compatible codes for periodic system >>]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1462#p1462 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.

]]> Wed, 25 Nov 2020 22:28:32 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1462#p1462 <![CDATA[<< Compatible codes for periodic system >>]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1461#p1461 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

]]> Wed, 25 Nov 2020 01:22:53 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1461#p1461 久久精品国产99久久香蕉