Multiwfn forum

dmpz

Member

Registered: 2023-10-05

Posts: 3

Mulliken Analysis on multiple MOs

Dear Users,

Is there a way to perform orbital decomposition on a range of orbitals? I would like to do 8-1 for all orbitals and ideally output this into a text file. Currently, it seems as though this can only be done one orbital at a time. Alternatively, is there a way to do 8-1 but only on orbitals where a specific atom is involved? I have tried defining a fragment that only includes the basis functions of the atom I care about but this doesn't seem to help.

Best,
dmpz

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Mulliken Analysis on multiple MOs

Dear dmpz,

You can write a shell script containing loop to invoke Multiwfn to perform orbital composition for each of interesting MOs in turn, see Section 5.2 and 5.3 on how to use Multiwfn via command-line mode.

Best,

Tian

dmpz

Member

Registered: 2023-10-05

Posts: 3

Re: Mulliken Analysis on multiple MOs

Dear Tian,

Thank you for your guidance, I have a working script for this now.

Best,
dmpz