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Ameland

Member

Registered: 2026-02-14

Posts: 1

Problem with Calculating oxidation state using LOBA method

I use b2eg2.molden generate by ORCA (orca_2mkl b2eg2 -molden ).
--------------------------
The ORCA input file :
! PW6B95 def2-TZVP
* xyzfile  0 1 b2eg2.xyz
--------------------------
However, after typing
Multiwfn
b2eg2.molden
I got the following interface: (no option 19)
------------ Main function menu ------------
-4 Exclude some atoms contribution to property
-3 Obtain a fragment contribution to property
0 Show molecular structure and view orbitals
1 Output all properties at a point
2 Topology analysis
3 Output and plot specific property in a line
4 Output and plot specific property in a plane
5 Output and plot specific property within a spatial region
6 Check & modify wavefunction
7 Population analysis
8 Orbital composition analysis
9 Bond order analysis
10 Plot Total/Partial/Overlap population density-of-states (DOS)
11 Plot IR/Raman/UV-Vis/ECD/VCD spectrum
12 Quantitative analysis of molecular surface
13 Process grid data (No grid data is presented currently)
14 Adaptive natural density partitioning (AdNDP) analysis
15 Fuzzy atomic space analysis
16 Charge decomposition analysis (CDA) and extended CDA (ECDA)
17 Basin analysis
18 Electron excitation analysis
100 Other functions (Part1)
200 Other functions (Part2)

So, I continue typing  (still can not find LOBA)
7

============== Population analysis ==============
0 Return
1 Hirshfeld population
2 Voronoi deformation density (VDD) population
5 Mulliken atom & basis function population analysis
6 Lowdin population analysis
7 Modified Mulliken population defined by Ros & Schuit (SCPA)
8 Modified Mulliken population defined by Stout & Politzer
9 Modified Mulliken population defined by Bickelhaupt
10 Becke atomic charge with atomic dipole moment correction
11 Atomic dipole corrected Hirshfeld population (ADCH)
12 CHELPG ESP fitting charge
13 Merz-Kollmann (MK) ESP fitting charge
14 AIM charge

Could you tell me what should I do?  Gaussian is unavailable in our group.

thanks ahead
Ameland

Last edited by Ameland (2026-02-14 18:41:53)

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,196

Website

Re: Problem with Calculating oxidation state using LOBA method

Your Multiwfn version is extremely old. Please update to the latest version.